3,6-dichloro-2-methoxybenzoic acid;N,N-dihexylhexan-1-amine

C26H45Cl2NO3 — CID 137405087

IUPAC3,6-dichloro-2-methoxybenzoic acid;N,N-dihexylhexan-1-amine
SMILESCCCCCCN(CCCCCC)CCCCCC.COc1c(Cl)ccc(Cl)c1C(=O)O
InChIInChI=1S/C18H39N.C8H6Cl2O3/c1-4-7-10-13-16-19(17-14-11-8-5-2)18-15-12-9-6-3;1-13-7-5(10)3-2-4(9)6(7)8(11)12/h4-18H2,1-3H3;2-3H,1H3,(H,11,12)
InChIKeyBPAZFAAHIRYAFS-UHFFFAOYSA-N
MW490.56 g/mol
LogP8.73
Rot. Bonds17

About 3,6-dichloro-2-methoxybenzoic acid;N,N-dihexylhexan-1-amine

3,6-dichloro-2-methoxybenzoic acid;N,N-dihexylhexan-1-amine (PubChem CID 137405087) has the molecular formula C26H45Cl2NO3 and a molecular weight of 490.56 g/mol. Its IUPAC name is 3,6-dichloro-2-methoxybenzoic acid;N,N-dihexylhexan-1-amine.

Molecular Properties

Compound Name3,6-dichloro-2-methoxybenzoic acid;N,N-dihexylhexan-1-amine
PubChem CID137405087
Molecular FormulaC26H45Cl2NO3
Molecular Weight490.56 g/mol
Exact Mass489.28
IUPAC Name3,6-dichloro-2-methoxybenzoic acid;N,N-dihexylhexan-1-amine
SMILESCCCCCCN(CCCCCC)CCCCCC.COc1c(Cl)ccc(Cl)c1C(=O)O
InChIInChI=1S/C18H39N.C8H6Cl2O3/c1-4-7-10-13-16-19(17-14-11-8-5-2)18-15-12-9-6-3;1-13-7-5(10)3-2-4(9)6(7)8(11)12/h4-18H2,1-3H3;2-3H,1H3,(H,11,12)
InChIKeyBPAZFAAHIRYAFS-UHFFFAOYSA-N
XLogP8.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 58.73
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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1-(3,6-dichloro-2-methoxyphenyl)propan-1-one
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CID 157318586
azanium 3,6-dichloro-2-methoxybenzoate
CID 67127214
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CID 14097342
3-chloro-2-heptoxybenzoic acid
CID 112611877
bis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate
CID 139956404
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CID 19855901

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-methoxybenzoic acid;N,N-dihexylhexan-1-amine?
The IUPAC name of 3,6-dichloro-2-methoxybenzoic acid;N,N-dihexylhexan-1-amine (CID 137405087) is 3,6-dichloro-2-methoxybenzoic acid;N,N-dihexylhexan-1-amine.
What is the SMILES notation for 3,6-dichloro-2-methoxybenzoic acid;N,N-dihexylhexan-1-amine?
The canonical SMILES for 3,6-dichloro-2-methoxybenzoic acid;N,N-dihexylhexan-1-amine is CCCCCCN(CCCCCC)CCCCCC.COc1c(Cl)ccc(Cl)c1C(=O)O.
What is the InChIKey of 3,6-dichloro-2-methoxybenzoic acid;N,N-dihexylhexan-1-amine?
The InChIKey is BPAZFAAHIRYAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N.C8H6Cl2O3/c1-4-7-10-13-16-19(17-14-11-8-5-2)18-15-12-9-6-3;1-13-7-5(10)3-2-4(9)6(7)8(11)12/h4-18H2,1-3H3;2-3H,1H3,(H,11,12).
What are the key properties of 3,6-dichloro-2-methoxybenzoic acid;N,N-dihexylhexan-1-amine?
3,6-dichloro-2-methoxybenzoic acid;N,N-dihexylhexan-1-amine has a molecular weight of 490.56 g/mol, XLogP of 8.73, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-methoxybenzoic acid;N,N-dihexylhexan-1-amine is sourced from PubChem (CID 137405087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).