dipotassium;acetonitrile;2-[4,10-bis(carboxymethyl)-7-(4-pyren-1-ylbutanoyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate);tert-butyl 2-bromoacetate;hydride;oxido formate;4-pyren-1-ylbutanal;1,4,7-triazacyclododecane

C124H193BrK2N16O25 — CID 157189785

IUPACdipotassium;acetonitrile;2-[4,10-bis(carboxymethyl)-7-(4-pyren-1-ylbutanoyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate);tert-butyl 2-bromoacetate;hydride;oxido formate;4-pyren-1-ylbutanal;1,4,7-triazacyclododecane
SMILESC1CCNCCNCCNCC1.CC#N.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)CN1CCNCCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)CN1CCNCCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.O=C(O)CN1CCN(CC(=O)O)CCN(C(=O)CCCc2ccc3ccc4cccc5ccc2c3c45)CCN(CC(=O)O)CC1.O=CCCCc1ccc2ccc3cccc4ccc1c2c34.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C34H40N4O7.2C26H50N4O6.C20H16O.C9H21N3.C6H11BrO2.C2H3N.CH2O3.2K.H/c39-29(6-2-3-24-7-8-27-10-9-25-4-1-5-26-11-12-28(24)34(27)33(25)26)38-19-17-36(22-31(42)43)15-13-35(21-30(40)41)14-16-37(18-20-38)23-32(44)45;2*1-24(2,3)34-21(31)18-28-12-10-27-11-13-29(19-22(32)35-25(4,5)6)15-17-30(16-14-28)20-23(33)36-26(7,8)9;21-13-2-1-4-14-7-8-17-10-9-15-5-3-6-16-11-12-18(14)20(17)19(15)16;1-2-4-10-6-8-12-9-7-11-5-3-1;1-6(2,3)9-5(8)4-7;1-2-3;2-1-4-3;;;/h1,4-5,7-12H,2-3,6,13-23H2,(H,40,41)(H,42,43)(H,44,45);2*27H,10-20H2,1-9H3;3,5-13H,1-2,4H2;10-12H,1-9H2;4H2,1-3H3;1H3;1,3H;;;/q;;;;;;;;2*+1;-1/p-1
InChIKeyYABCRMYBXVDTLR-UHFFFAOYSA-M
MW2466.09 g/mol
LogP5.80
Rot. Bonds28

About dipotassium;acetonitrile;2-[4,10-bis(carboxymethyl)-7-(4-pyren-1-ylbutanoyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate);tert-butyl 2-bromoacetate;hydride;oxido formate;4-pyren-1-ylbutanal;1,4,7-triazacyclododecane

dipotassium;acetonitrile;2-[4,10-bis(carboxymethyl)-7-(4-pyren-1-ylbutanoyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate);tert-butyl 2-bromoacetate;hydride;oxido formate;4-pyren-1-ylbutanal;1,4,7-triazacyclododecane (PubChem CID 157189785) has the molecular formula C124H193BrK2N16O25 and a molecular weight of 2466.09 g/mol. Its IUPAC name is dipotassium;acetonitrile;2-[4,10-bis(carboxymethyl)-7-(4-pyren-1-ylbutanoyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate);tert-butyl 2-bromoacetate;hydride;oxido formate;4-pyren-1-ylbutanal;1,4,7-triazacyclododecane.

Molecular Properties

Compound Namedipotassium;acetonitrile;2-[4,10-bis(carboxymethyl)-7-(4-pyren-1-ylbutanoyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate);tert-butyl 2-bromoacetate;hydride;oxido formate;4-pyren-1-ylbutanal;1,4,7-triazacyclododecane
PubChem CID157189785
Molecular FormulaC124H193BrK2N16O25
Molecular Weight2466.09 g/mol
Exact Mass2463.28
IUPAC Namedipotassium;acetonitrile;2-[4,10-bis(carboxymethyl)-7-(4-pyren-1-ylbutanoyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate);tert-butyl 2-bromoacetate;hydride;oxido formate;4-pyren-1-ylbutanal;1,4,7-triazacyclododecane
SMILESC1CCNCCNCCNCC1.CC#N.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)CN1CCNCCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)CN1CCNCCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.O=C(O)CN1CCN(CC(=O)O)CCN(C(=O)CCCc2ccc3ccc4cccc5ccc2c3c45)CCN(CC(=O)O)CC1.O=CCCCc1ccc2ccc3cccc4ccc1c2c34.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C34H40N4O7.2C26H50N4O6.C20H16O.C9H21N3.C6H11BrO2.C2H3N.CH2O3.2K.H/c39-29(6-2-3-24-7-8-27-10-9-25-4-1-5-26-11-12-28(24)34(27)33(25)26)38-19-17-36(22-31(42)43)15-13-35(21-30(40)41)14-16-37(18-20-38)23-32(44)45;2*1-24(2,3)34-21(31)18-28-12-10-27-11-13-29(19-22(32)35-25(4,5)6)15-17-30(16-14-28)20-23(33)36-26(7,8)9;21-13-2-1-4-14-7-8-17-10-9-15-5-3-6-16-11-12-18(14)20(17)19(15)16;1-2-4-10-6-8-12-9-7-11-5-3-1;1-6(2,3)9-5(8)4-7;1-2-3;2-1-4-3;;;/h1,4-5,7-12H,2-3,6,13-23H2,(H,40,41)(H,42,43)(H,44,45);2*27H,10-20H2,1-9H3;3,5-13H,1-2,4H2;10-12H,1-9H2;4H2,1-3H3;1H3;1,3H;;;/q;;;;;;;;2*+1;-1/p-1
InChIKeyYABCRMYBXVDTLR-UHFFFAOYSA-M
XLogP5.80
TPSA495.84 Ų
H-Bond Donors8
H-Bond Acceptors37
Rotatable Bonds28
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002466.09
LogP ≤ 55.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dipotassium;acetonitrile;2-[4,10-bis(carboxymethyl)-7-(4-pyren-1-ylbutanoyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate);tert-butyl 2-bromoacetate;hydride;oxido formate;4-pyren-1-ylbutanal;1,4,7-triazacyclododecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of dipotassium;acetonitrile;2-[4,10-bis(carboxymethyl)-7-(4-pyren-1-ylbutanoyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate);tert-butyl 2-bromoacetate;hydride;oxido formate;4-pyren-1-ylbutanal;1,4,7-triazacyclododecane?
The IUPAC name of dipotassium;acetonitrile;2-[4,10-bis(carboxymethyl)-7-(4-pyren-1-ylbutanoyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate);tert-butyl 2-bromoacetate;hydride;oxido formate;4-pyren-1-ylbutanal;1,4,7-triazacyclododecane (CID 157189785) is dipotassium;acetonitrile;2-[4,10-bis(carboxymethyl)-7-(4-pyren-1-ylbutanoyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate);tert-butyl 2-bromoacetate;hydride;oxido formate;4-pyren-1-ylbutanal;1,4,7-triazacyclododecane.
What is the SMILES notation for dipotassium;acetonitrile;2-[4,10-bis(carboxymethyl)-7-(4-pyren-1-ylbutanoyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate);tert-butyl 2-bromoacetate;hydride;oxido formate;4-pyren-1-ylbutanal;1,4,7-triazacyclododecane?
The canonical SMILES for dipotassium;acetonitrile;2-[4,10-bis(carboxymethyl)-7-(4-pyren-1-ylbutanoyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate);tert-butyl 2-bromoacetate;hydride;oxido formate;4-pyren-1-ylbutanal;1,4,7-triazacyclododecane is C1CCNCCNCCNCC1.CC#N.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)CN1CCNCCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)CN1CCNCCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.O=C(O)CN1CCN(CC(=O)O)CCN(C(=O)CCCc2ccc3ccc4cccc5ccc2c3c45)CCN(CC(=O)O)CC1.O=CCCCc1ccc2ccc3cccc4ccc1c2c34.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;acetonitrile;2-[4,10-bis(carboxymethyl)-7-(4-pyren-1-ylbutanoyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate);tert-butyl 2-bromoacetate;hydride;oxido formate;4-pyren-1-ylbutanal;1,4,7-triazacyclododecane?
The InChIKey is YABCRMYBXVDTLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H40N4O7.2C26H50N4O6.C20H16O.C9H21N3.C6H11BrO2.C2H3N.CH2O3.2K.H/c39-29(6-2-3-24-7-8-27-10-9-25-4-1-5-26-11-12-28(24)34(27)33(25)26)38-19-17-36(22-31(42)43)15-13-35(21-30(40)41)14-16-37(18-20-38)23-32(44)45;2*1-24(2,3)34-21(31)18-28-12-10-27-11-13-29(19-22(32)35-25(4,5)6)15-17-30(16-14-28)20-23(33)36-26(7,8)9;21-13-2-1-4-14-7-8-17-10-9-15-5-3-6-16-11-12-18(14)20(17)19(15)16;1-2-4-10-6-8-12-9-7-11-5-3-1;1-6(2,3)9-5(8)4-7;1-2-3;2-1-4-3;;;/h1,4-5,7-12H,2-3,6,13-23H2,(H,40,41)(H,42,43)(H,44,45);2*27H,10-20H2,1-9H3;3,5-13H,1-2,4H2;10-12H,1-9H2;4H2,1-3H3;1H3;1,3H;;;/q;;;;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;acetonitrile;2-[4,10-bis(carboxymethyl)-7-(4-pyren-1-ylbutanoyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate);tert-butyl 2-bromoacetate;hydride;oxido formate;4-pyren-1-ylbutanal;1,4,7-triazacyclododecane?
dipotassium;acetonitrile;2-[4,10-bis(carboxymethyl)-7-(4-pyren-1-ylbutanoyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate);tert-butyl 2-bromoacetate;hydride;oxido formate;4-pyren-1-ylbutanal;1,4,7-triazacyclododecane has a molecular weight of 2466.09 g/mol, XLogP of 5.80, 28 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;acetonitrile;2-[4,10-bis(carboxymethyl)-7-(4-pyren-1-ylbutanoyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate);tert-butyl 2-bromoacetate;hydride;oxido formate;4-pyren-1-ylbutanal;1,4,7-triazacyclododecane is sourced from PubChem (CID 157189785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).