CID 158032704

About CID 158032704

CID 158032704 (PubChem CID 158032704) has the molecular formula C129H179B5BrCl6K2N18O20S5 and a molecular weight of 2887.17 g/mol.

Molecular Properties

Compound Name	CID 158032704
PubChem CID	158032704
Molecular Formula	C129H179B5BrCl6K2N18O20S5
Molecular Weight	2887.17 g/mol
Exact Mass	2881.92
IUPAC Name	—
SMILES	C.C1CSCCN1.CB(O)N1CCS(=O)CC1.CB(O)N1CCSCC1.CB(O)Nc1ccc(OCCCl)c2ccccc12.CCCOc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)c2ccccc12.C[B]OOCB=O.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCS(=O)CC3)c3ccccc23)cc1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Oc2ccccc2)cc1.Cl.Cl.Cl.ClCCBr.Nc1ccc(OCCCl)c2ccccc12.O=CO[O-].O=S1CCNCC1.[H-].[K+].[K+]
InChI	InChI=1S/C31H37N5O3S.C28H32N4O2.C21H23N3O2.C13H15BClNO2.C12H12ClNO.C5H12BNO2S.C5H12BNOS.C4H9NOS.C4H9NS.C2H5B2O3.C2H4BrCl.CH2O3.CH4.3ClH.2K.H/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-18-15-35-16-19-40(38)20-17-35;1-6-17-34-24-16-15-23(21-9-7-8-10-22(21)24)29-27(33)30-26-18-25(28(3,4)5)31-32(26)20-13-11-19(2)12-14-20;1-15-10-12-16(13-11-15)24-19(14-18(23-24)21(2,3)4)22-20(25)26-17-8-6-5-7-9-17;1-14(17)16-12-6-7-13(18-9-8-15)11-5-3-2-4-10(11)12;13-7-8-15-12-6-5-11(14)9-3-1-2-4-10(9)12;1-6(8)7-2-4-10(9)5-3-7;1-6(8)7-2-4-9-5-3-7;6-7-3-1-5-2-4-7;1-3-6-4-2-5-1;1-3-7-6-2-4-5;3-1-2-4;2-1-4-3;;;;;;;/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37);7-16,18H,6,17H2,1-5H3,(H2,29,30,33);5-14H,1-4H3,(H,22,25);2-7,16-17H,8-9H2,1H3;1-6H,7-8,14H2;8H,2-5H2,1H3;8H,2-5H2,1H3;5H,1-4H2;5H,1-4H2;2H2,1H3;1-2H2;1,3H;1H4;31H;;;/q;;;;;;;;;;;;;;;;2+1;-1/p-1
InChIKey	XXTMPDDLWZXUEU-UHFFFAOYSA-M
XLogP	18.54
TPSA	479.59 Å²
H-Bond Donors	12
H-Bond Acceptors	35
Rotatable Bonds	32
Heavy Atoms	186
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2887.17
LogP ≤ 5	18.54
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 158032704?

The IUPAC name of CID 158032704 (CID 158032704) is not available.

What is the SMILES notation for CID 158032704?

The canonical SMILES for CID 158032704 is C.C1CSCCN1.CB(O)N1CCS(=O)CC1.CB(O)N1CCSCC1.CB(O)Nc1ccc(OCCCl)c2ccccc12.CCCOc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)c2ccccc12.C[B]OOCB=O.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCS(=O)CC3)c3ccccc23)cc1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Oc2ccccc2)cc1.Cl.Cl.Cl.ClCCBr.Nc1ccc(OCCCl)c2ccccc12.O=CO[O-].O=S1CCNCC1.[H-].[K+].[K+].

What is the InChIKey of CID 158032704?

The InChIKey is XXTMPDDLWZXUEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H37N5O3S.C28H32N4O2.C21H23N3O2.C13H15BClNO2.C12H12ClNO.C5H12BNO2S.C5H12BNOS.C4H9NOS.C4H9NS.C2H5B2O3.C2H4BrCl.CH2O3.CH4.3ClH.2K.H/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-18-15-35-16-19-40(38)20-17-35;1-6-17-34-24-16-15-23(21-9-7-8-10-22(21)24)29-27(33)30-26-18-25(28(3,4)5)31-32(26)20-13-11-19(2)12-14-20;1-15-10-12-16(13-11-15)24-19(14-18(23-24)21(2,3)4)22-20(25)26-17-8-6-5-7-9-17;1-14(17)16-12-6-7-13(18-9-8-15)11-5-3-2-4-10(11)12;13-7-8-15-12-6-5-11(14)9-3-1-2-4-10(9)12;1-6(8)7-2-4-10(9)5-3-7;1-6(8)7-2-4-9-5-3-7;6-7-3-1-5-2-4-7;1-3-6-4-2-5-1;1-3-7-6-2-4-5;3-1-2-4;2-1-4-3;;;;;;;/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37);7-16,18H,6,17H2,1-5H3,(H2,29,30,33);5-14H,1-4H3,(H,22,25);2-7,16-17H,8-9H2,1H3;1-6H,7-8,14H2;8H,2-5H2,1H3;8H,2-5H2,1H3;5H,1-4H2;5H,1-4H2;2H2,1H3;1-2H2;1,3H;1H4;3*1H;;;/q;;;;;;;;;;;;;;;;2*+1;-1/p-1.

What are the key properties of CID 158032704?

CID 158032704 has a molecular weight of 2887.17 g/mol, XLogP of 18.54, 32 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158032704 is sourced from PubChem (CID 158032704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).