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

C16H20Cl2LiN3O2 — CID 71543132

IUPAClithium 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
SMILESCn1c(CCCC(=O)[O-])nc2cc(N(CCCl)CCCl)ccc21.[Li+]
InChIInChI=1S/C16H21Cl2N3O2.Li/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23;/h5-6,11H,2-4,7-10H2,1H3,(H,22,23);/q;+1/p-1
InChIKeyIVFBTIPRGHZLHS-UHFFFAOYSA-M
MW364.20 g/mol
LogP-1.07
Rot. Bonds9

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

lithium 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate (PubChem CID 71543132) has the molecular formula C16H20Cl2LiN3O2 and a molecular weight of 364.20 g/mol. Its IUPAC name is lithium 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate.

Molecular Properties

Compound Namelithium 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
PubChem CID71543132
Molecular FormulaC16H20Cl2LiN3O2
Molecular Weight364.20 g/mol
Exact Mass363.11
IUPAC Namelithium 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
SMILESCn1c(CCCC(=O)[O-])nc2cc(N(CCCl)CCCl)ccc21.[Li+]
InChIInChI=1S/C16H21Cl2N3O2.Li/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23;/h5-6,11H,2-4,7-10H2,1H3,(H,22,23);/q;+1/p-1
InChIKeyIVFBTIPRGHZLHS-UHFFFAOYSA-M
XLogP-1.07
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 5-1.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanamide
CID 144625916
deuterio 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 25207801
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
4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-(3-oxobutan-2-yl)butanamide
CID 118314753
4-nitrooxybutyl 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 141379485
(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
amino 4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 118182473
(E)-4-[4-[3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propyl]phenyl]but-3-en-2-one
CID 158970964
4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2,2,3,3,4,4-hexadeuteriobutanoic acid
CID 25235228
4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-1-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]piperazin-1-yl]butan-1-one
CID 155064554

Frequently Asked Questions

What is the IUPAC name of lithium 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate?
The IUPAC name of lithium 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate (CID 71543132) is lithium 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate.
What is the SMILES notation for lithium 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate?
The canonical SMILES for lithium 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate is Cn1c(CCCC(=O)[O-])nc2cc(N(CCCl)CCCl)ccc21.[Li+].
What is the InChIKey of lithium 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate?
The InChIKey is IVFBTIPRGHZLHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21Cl2N3O2.Li/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23;/h5-6,11H,2-4,7-10H2,1H3,(H,22,23);/q;+1/p-1.
What are the key properties of lithium 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate?
lithium 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate has a molecular weight of 364.20 g/mol, XLogP of -1.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate is sourced from PubChem (CID 71543132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).