2-[2-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]ethyl]tetradecanoic acid

C28H45Cl2N3O2 — CID 90135686

IUPAC2-[2-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]ethyl]tetradecanoic acid
SMILESCCCCCCCCCCCCC(CCc1nc2cc(N(C(C)Cl)C(C)Cl)ccc2n1C)C(=O)O
InChIInChI=1S/C28H45Cl2N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-23(28(34)35)16-19-27-31-25-20-24(17-18-26(25)32(27)4)33(21(2)29)22(3)30/h17-18,20-23H,5-16,19H2,1-4H3,(H,34,35)
InChIKeyYCSLKVVBSFLOPB-UHFFFAOYSA-N
MW526.59 g/mol
LogP8.49
Rot. Bonds18

About 2-[2-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]ethyl]tetradecanoic acid

2-[2-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]ethyl]tetradecanoic acid (PubChem CID 90135686) has the molecular formula C28H45Cl2N3O2 and a molecular weight of 526.59 g/mol. Its IUPAC name is 2-[2-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]ethyl]tetradecanoic acid.

Molecular Properties

Compound Name2-[2-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]ethyl]tetradecanoic acid
PubChem CID90135686
Molecular FormulaC28H45Cl2N3O2
Molecular Weight526.59 g/mol
Exact Mass525.29
IUPAC Name2-[2-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]ethyl]tetradecanoic acid
SMILESCCCCCCCCCCCCC(CCc1nc2cc(N(C(C)Cl)C(C)Cl)ccc2n1C)C(=O)O
InChIInChI=1S/C28H45Cl2N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-23(28(34)35)16-19-27-31-25-20-24(17-18-26(25)32(27)4)33(21(2)29)22(3)30/h17-18,20-23H,5-16,19H2,1-4H3,(H,34,35)
InChIKeyYCSLKVVBSFLOPB-UHFFFAOYSA-N
XLogP8.49
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

hexadecyl 4-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 90135548
4-(5-amino-1-methylbenzimidazol-2-yl)-2-ethylbutanoic acid
CID 67250221
(2S)-2-amino-6-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]hexanoic acid
CID 175540950
4-[5-(dipropylamino)-1-methylbenzimidazol-2-yl]butanoic acid
CID 130284945
(2S)-2-amino-4-[5-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
CID 166530191
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(2S)-heptan-2-yl]propanamide
CID 29296719
7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]heptanamide
CID 118075243
ethyl 2-[(2-amino-3-methylbutanoyl)amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 175540911
ethyl (2S)-2-[(2R)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]oxy-4-methylpentanoate
CID 167238292
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-dodecyloctacosanoic acid
CID 90897371

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]ethyl]tetradecanoic acid?
The IUPAC name of 2-[2-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]ethyl]tetradecanoic acid (CID 90135686) is 2-[2-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]ethyl]tetradecanoic acid.
What is the SMILES notation for 2-[2-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]ethyl]tetradecanoic acid?
The canonical SMILES for 2-[2-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]ethyl]tetradecanoic acid is CCCCCCCCCCCCC(CCc1nc2cc(N(C(C)Cl)C(C)Cl)ccc2n1C)C(=O)O.
What is the InChIKey of 2-[2-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]ethyl]tetradecanoic acid?
The InChIKey is YCSLKVVBSFLOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45Cl2N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-23(28(34)35)16-19-27-31-25-20-24(17-18-26(25)32(27)4)33(21(2)29)22(3)30/h17-18,20-23H,5-16,19H2,1-4H3,(H,34,35).
What are the key properties of 2-[2-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]ethyl]tetradecanoic acid?
2-[2-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]ethyl]tetradecanoic acid has a molecular weight of 526.59 g/mol, XLogP of 8.49, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[bis(1-chloroethyl)amino]-1-methylbenzimidazol-2-yl]ethyl]tetradecanoic acid is sourced from PubChem (CID 90135686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).