hexadecyl 4-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate

C32H53Cl2N3O2 — CID 90135548

IUPAChexadecyl 4-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCc1nc2cc(N(C(C)Cl)C(C)Cl)ccc2n1C
InChIInChI=1S/C32H53Cl2N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-39-32(38)21-19-20-31-35-29-25-28(22-23-30(29)36(31)4)37(26(2)33)27(3)34/h22-23,25-27H,5-21,24H2,1-4H3
InChIKeyYJKLEKXHRBDLII-UHFFFAOYSA-N
MW582.70 g/mol
LogP9.90
Rot. Bonds22

About hexadecyl 4-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate

hexadecyl 4-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate (PubChem CID 90135548) has the molecular formula C32H53Cl2N3O2 and a molecular weight of 582.70 g/mol. Its IUPAC name is hexadecyl 4-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate.

Molecular Properties

Compound Namehexadecyl 4-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
PubChem CID90135548
Molecular FormulaC32H53Cl2N3O2
Molecular Weight582.70 g/mol
Exact Mass581.35
IUPAC Namehexadecyl 4-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCc1nc2cc(N(C(C)Cl)C(C)Cl)ccc2n1C
InChIInChI=1S/C32H53Cl2N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-39-32(38)21-19-20-31-35-29-25-28(22-23-30(29)36(31)4)37(26(2)33)27(3)34/h22-23,25-27H,5-21,24H2,1-4H3
InChIKeyYJKLEKXHRBDLII-UHFFFAOYSA-N
XLogP9.90
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[2-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]ethyl]tetradecanoic acid
CID 90135686
4-[5-[2-[4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoyloxy]ethyl-(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
CID 71260312
7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]heptanamide
CID 118075243
methyl 2-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoylamino]propanoate
CID 75201852
deuterio 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 25207801
amino 4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 118182473
4-(5-amino-1-methylbenzimidazol-2-yl)butanoic acid
CID 6488083
2-butyl-1-methylbenzimidazol-5-amine
CID 58382812
2-[2-[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid
CID 172854906
nonadecyl 8-[4-hexyl-2-(8-nonadecoxy-8-oxooctyl)-3-octylphenyl]octanoate
CID 71368657
chloroethane;1-hydroxypropan-2-yl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate;2-hydroxypropyl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate
CID 158037626
(2S)-2-amino-6-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]hexanoic acid
CID 175540950

Frequently Asked Questions

What is the IUPAC name of hexadecyl 4-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate?
The IUPAC name of hexadecyl 4-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate (CID 90135548) is hexadecyl 4-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate.
What is the SMILES notation for hexadecyl 4-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate?
The canonical SMILES for hexadecyl 4-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate is CCCCCCCCCCCCCCCCOC(=O)CCCc1nc2cc(N(C(C)Cl)C(C)Cl)ccc2n1C.
What is the InChIKey of hexadecyl 4-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate?
The InChIKey is YJKLEKXHRBDLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53Cl2N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-39-32(38)21-19-20-31-35-29-25-28(22-23-30(29)36(31)4)37(26(2)33)27(3)34/h22-23,25-27H,5-21,24H2,1-4H3.
What are the key properties of hexadecyl 4-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate?
hexadecyl 4-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate has a molecular weight of 582.70 g/mol, XLogP of 9.90, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 4-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate is sourced from PubChem (CID 90135548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).