sodium;4-amino-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;tris(4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one);2-N,2-N-dibenzyl-4-N-(2-methylpropyl)quinoline-2,3,4-triamine;ethyl carbonochloridate;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate;trifluoromethylsulfonyl trifluoromethanesulfonate;hydrochloride

C165H177Cl2F6N20NaO14S2 — CID 160715524

IUPACsodium;4-amino-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;tris(4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one);2-N,2-N-dibenzyl-4-N-(2-methylpropyl)quinoline-2,3,4-triamine;ethyl carbonochloridate;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate;trifluoromethylsulfonyl trifluoromethanesulfonate;hydrochloride
SMILESCC(C)CN1C(=O)Cc2c(N(Cc3ccccc3)Cc3ccccc3)nc3ccccc3c21.CC(C)CN1C(=O)Cc2c(N(Cc3ccccc3)Cc3ccccc3)nc3ccccc3c21.CC(C)CN1C(=O)Cc2c(N(Cc3ccccc3)Cc3ccccc3)nc3ccccc3c21.CC(C)CN1C(=O)Cc2c(N)nc3ccccc3c21.CC(C)CNc1c(N)c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccc12.CCOC(=O)Cl.CCOC(=O)Nc1c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccc2c1NCC(C)C.C[O-].Cl.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.[Na+]
InChIInChI=1S/C30H34N4O2.3C29H29N3O.C27H30N4.C15H17N3O.C3H5ClO2.C2F6O5S2.CH3O.ClH.Na/c1-4-36-30(35)33-28-27(31-19-22(2)3)25-17-11-12-18-26(25)32-29(28)34(20-23-13-7-5-8-14-23)21-24-15-9-6-10-16-24;3*1-21(2)18-32-27(33)17-25-28(32)24-15-9-10-16-26(24)30-29(25)31(19-22-11-5-3-6-12-22)20-23-13-7-4-8-14-23;1-20(2)17-29-26-23-15-9-10-16-24(23)30-27(25(26)28)31(18-21-11-5-3-6-12-21)19-22-13-7-4-8-14-22;1-9(2)8-18-13(19)7-11-14(18)10-5-3-4-6-12(10)17-15(11)16;1-2-6-3(4)5;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;1-2;;/h5-18,22H,4,19-21H2,1-3H3,(H,31,32)(H,33,35);3*3-16,21H,17-20H2,1-2H3;3-16,20H,17-19,28H2,1-2H3,(H,29,30);3-6,9H,7-8H2,1-2H3,(H2,16,17);2H2,1H3;;1H3;1H;/q;;;;;;;;-1;;+1
InChIKeyYURCTVDCCZZWGI-UHFFFAOYSA-N
MW2936.37 g/mol
LogP31.98
Rot. Bonds44

About sodium;4-amino-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;tris(4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one);2-N,2-N-dibenzyl-4-N-(2-methylpropyl)quinoline-2,3,4-triamine;ethyl carbonochloridate;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate;trifluoromethylsulfonyl trifluoromethanesulfonate;hydrochloride

sodium;4-amino-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;tris(4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one);2-N,2-N-dibenzyl-4-N-(2-methylpropyl)quinoline-2,3,4-triamine;ethyl carbonochloridate;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate;trifluoromethylsulfonyl trifluoromethanesulfonate;hydrochloride (PubChem CID 160715524) has the molecular formula C165H177Cl2F6N20NaO14S2 and a molecular weight of 2936.37 g/mol. Its IUPAC name is sodium;4-amino-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;tris(4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one);2-N,2-N-dibenzyl-4-N-(2-methylpropyl)quinoline-2,3,4-triamine;ethyl carbonochloridate;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate;trifluoromethylsulfonyl trifluoromethanesulfonate;hydrochloride.

Molecular Properties

Compound Namesodium;4-amino-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;tris(4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one);2-N,2-N-dibenzyl-4-N-(2-methylpropyl)quinoline-2,3,4-triamine;ethyl carbonochloridate;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate;trifluoromethylsulfonyl trifluoromethanesulfonate;hydrochloride
PubChem CID160715524
Molecular FormulaC165H177Cl2F6N20NaO14S2
Molecular Weight2936.37 g/mol
Exact Mass2933.24
IUPAC Namesodium;4-amino-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;tris(4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one);2-N,2-N-dibenzyl-4-N-(2-methylpropyl)quinoline-2,3,4-triamine;ethyl carbonochloridate;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate;trifluoromethylsulfonyl trifluoromethanesulfonate;hydrochloride
SMILESCC(C)CN1C(=O)Cc2c(N(Cc3ccccc3)Cc3ccccc3)nc3ccccc3c21.CC(C)CN1C(=O)Cc2c(N(Cc3ccccc3)Cc3ccccc3)nc3ccccc3c21.CC(C)CN1C(=O)Cc2c(N(Cc3ccccc3)Cc3ccccc3)nc3ccccc3c21.CC(C)CN1C(=O)Cc2c(N)nc3ccccc3c21.CC(C)CNc1c(N)c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccc12.CCOC(=O)Cl.CCOC(=O)Nc1c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccc2c1NCC(C)C.C[O-].Cl.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.[Na+]
InChIInChI=1S/C30H34N4O2.3C29H29N3O.C27H30N4.C15H17N3O.C3H5ClO2.C2F6O5S2.CH3O.ClH.Na/c1-4-36-30(35)33-28-27(31-19-22(2)3)25-17-11-12-18-26(25)32-29(28)34(20-23-13-7-5-8-14-23)21-24-15-9-6-10-16-24;3*1-21(2)18-32-27(33)17-25-28(32)24-15-9-10-16-26(24)30-29(25)31(19-22-11-5-3-6-12-22)20-23-13-7-4-8-14-23;1-20(2)17-29-26-23-15-9-10-16-24(23)30-27(25(26)28)31(18-21-11-5-3-6-12-21)19-22-13-7-4-8-14-22;1-9(2)8-18-13(19)7-11-14(18)10-5-3-4-6-12(10)17-15(11)16;1-2-6-3(4)5;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;1-2;;/h5-18,22H,4,19-21H2,1-3H3,(H,31,32)(H,33,35);3*3-16,21H,17-20H2,1-2H3;3-16,20H,17-19,28H2,1-2H3,(H,29,30);3-6,9H,7-8H2,1-2H3,(H2,16,17);2H2,1H3;;1H3;1H;/q;;;;;;;;-1;;+1
InChIKeyYURCTVDCCZZWGI-UHFFFAOYSA-N
XLogP31.98
TPSA416.08 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds44
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002936.37
LogP ≤ 531.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze sodium;4-amino-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;tris(4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one);2-N,2-N-dibenzyl-4-N-(2-methylpropyl)quinoline-2,3,4-triamine;ethyl carbonochloridate;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate;trifluoromethylsulfonyl trifluoromethanesulfonate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;4-amino-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;tris(4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one);2-N,2-N-dibenzyl-4-N-(2-methylpropyl)quinoline-2,3,4-triamine;ethyl carbonochloridate;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate;trifluoromethylsulfonyl trifluoromethanesulfonate;hydrochloride?
The IUPAC name of sodium;4-amino-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;tris(4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one);2-N,2-N-dibenzyl-4-N-(2-methylpropyl)quinoline-2,3,4-triamine;ethyl carbonochloridate;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate;trifluoromethylsulfonyl trifluoromethanesulfonate;hydrochloride (CID 160715524) is sodium;4-amino-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;tris(4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one);2-N,2-N-dibenzyl-4-N-(2-methylpropyl)quinoline-2,3,4-triamine;ethyl carbonochloridate;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate;trifluoromethylsulfonyl trifluoromethanesulfonate;hydrochloride.
What is the SMILES notation for sodium;4-amino-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;tris(4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one);2-N,2-N-dibenzyl-4-N-(2-methylpropyl)quinoline-2,3,4-triamine;ethyl carbonochloridate;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate;trifluoromethylsulfonyl trifluoromethanesulfonate;hydrochloride?
The canonical SMILES for sodium;4-amino-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;tris(4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one);2-N,2-N-dibenzyl-4-N-(2-methylpropyl)quinoline-2,3,4-triamine;ethyl carbonochloridate;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate;trifluoromethylsulfonyl trifluoromethanesulfonate;hydrochloride is CC(C)CN1C(=O)Cc2c(N(Cc3ccccc3)Cc3ccccc3)nc3ccccc3c21.CC(C)CN1C(=O)Cc2c(N(Cc3ccccc3)Cc3ccccc3)nc3ccccc3c21.CC(C)CN1C(=O)Cc2c(N(Cc3ccccc3)Cc3ccccc3)nc3ccccc3c21.CC(C)CN1C(=O)Cc2c(N)nc3ccccc3c21.CC(C)CNc1c(N)c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccc12.CCOC(=O)Cl.CCOC(=O)Nc1c(N(Cc2ccccc2)Cc2ccccc2)nc2ccccc2c1NCC(C)C.C[O-].Cl.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.[Na+].
What is the InChIKey of sodium;4-amino-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;tris(4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one);2-N,2-N-dibenzyl-4-N-(2-methylpropyl)quinoline-2,3,4-triamine;ethyl carbonochloridate;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate;trifluoromethylsulfonyl trifluoromethanesulfonate;hydrochloride?
The InChIKey is YURCTVDCCZZWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2.3C29H29N3O.C27H30N4.C15H17N3O.C3H5ClO2.C2F6O5S2.CH3O.ClH.Na/c1-4-36-30(35)33-28-27(31-19-22(2)3)25-17-11-12-18-26(25)32-29(28)34(20-23-13-7-5-8-14-23)21-24-15-9-6-10-16-24;3*1-21(2)18-32-27(33)17-25-28(32)24-15-9-10-16-26(24)30-29(25)31(19-22-11-5-3-6-12-22)20-23-13-7-4-8-14-23;1-20(2)17-29-26-23-15-9-10-16-24(23)30-27(25(26)28)31(18-21-11-5-3-6-12-21)19-22-13-7-4-8-14-22;1-9(2)8-18-13(19)7-11-14(18)10-5-3-4-6-12(10)17-15(11)16;1-2-6-3(4)5;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;1-2;;/h5-18,22H,4,19-21H2,1-3H3,(H,31,32)(H,33,35);3*3-16,21H,17-20H2,1-2H3;3-16,20H,17-19,28H2,1-2H3,(H,29,30);3-6,9H,7-8H2,1-2H3,(H2,16,17);2H2,1H3;;1H3;1H;/q;;;;;;;;-1;;+1.
What are the key properties of sodium;4-amino-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;tris(4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one);2-N,2-N-dibenzyl-4-N-(2-methylpropyl)quinoline-2,3,4-triamine;ethyl carbonochloridate;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate;trifluoromethylsulfonyl trifluoromethanesulfonate;hydrochloride?
sodium;4-amino-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;tris(4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one);2-N,2-N-dibenzyl-4-N-(2-methylpropyl)quinoline-2,3,4-triamine;ethyl carbonochloridate;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate;trifluoromethylsulfonyl trifluoromethanesulfonate;hydrochloride has a molecular weight of 2936.37 g/mol, XLogP of 31.98, 44 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-amino-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one;tris(4-(dibenzylamino)-1-(2-methylpropyl)-3H-pyrrolo[3,2-c]quinolin-2-one);2-N,2-N-dibenzyl-4-N-(2-methylpropyl)quinoline-2,3,4-triamine;ethyl carbonochloridate;ethyl N-[2-(dibenzylamino)-4-(2-methylpropylamino)quinolin-3-yl]carbamate;methanolate;trifluoromethylsulfonyl trifluoromethanesulfonate;hydrochloride is sourced from PubChem (CID 160715524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).