benzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride

C35H69ClN2O2 — CID 175115715

IUPACbenzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride
SMILESCCCCCCCCCCCCN(C)C.CCCCCCCCCCCCN(C)C.Cl.O=C(O)c1ccccc1
InChIInChI=1S/2C14H31N.C7H6O2.ClH/c2*1-4-5-6-7-8-9-10-11-12-13-14-15(2)3;8-7(9)6-4-2-1-3-5-6;/h2*4-14H2,1-3H3;1-5H,(H,8,9);1H
InChIKeyXVSYUDYOOAAGRG-UHFFFAOYSA-N
MW585.40 g/mol
LogP10.74
Rot. Bonds23

About benzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride

benzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride (PubChem CID 175115715) has the molecular formula C35H69ClN2O2 and a molecular weight of 585.40 g/mol. Its IUPAC name is benzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride.

Molecular Properties

Compound Namebenzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride
PubChem CID175115715
Molecular FormulaC35H69ClN2O2
Molecular Weight585.40 g/mol
Exact Mass584.50
IUPAC Namebenzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride
SMILESCCCCCCCCCCCCN(C)C.CCCCCCCCCCCCN(C)C.Cl.O=C(O)c1ccccc1
InChIInChI=1S/2C14H31N.C7H6O2.ClH/c2*1-4-5-6-7-8-9-10-11-12-13-14-15(2)3;8-7(9)6-4-2-1-3-5-6;/h2*4-14H2,1-3H3;1-5H,(H,8,9);1H
InChIKeyXVSYUDYOOAAGRG-UHFFFAOYSA-N
XLogP10.74
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.40
LogP ≤ 510.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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benzoic acid;hexan-1-ol
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benzoic acid;hexan-1-ol
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benzoic acid;tridecan-1-ol
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carbonic acid;N,N-dimethyldecan-1-amine
CID 174565539
benzoic acid;tetradecylphosphane
CID 175118977
1,2-diphenylethane-1,2-dione;N-ethyl-N-methylhexan-1-amine
CID 69013221
benzoic acid;octan-2-one
CID 174815510
benzoic acid;dibutylcarbamic acid
CID 160812669
CID 87839414
CID 87839414
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CID 163981787

Frequently Asked Questions

What is the IUPAC name of benzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride?
The IUPAC name of benzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride (CID 175115715) is benzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride.
What is the SMILES notation for benzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride?
The canonical SMILES for benzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride is CCCCCCCCCCCCN(C)C.CCCCCCCCCCCCN(C)C.Cl.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride?
The InChIKey is XVSYUDYOOAAGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H31N.C7H6O2.ClH/c2*1-4-5-6-7-8-9-10-11-12-13-14-15(2)3;8-7(9)6-4-2-1-3-5-6;/h2*4-14H2,1-3H3;1-5H,(H,8,9);1H.
What are the key properties of benzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride?
benzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride has a molecular weight of 585.40 g/mol, XLogP of 10.74, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride is sourced from PubChem (CID 175115715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).