1-N,4-N-bis[2-(octylsulfanylmethyl)phenyl]benzene-1,4-diamine

C36H52N2S2 — CID 22761504

IUPAC1-N,4-N-bis[2-(octylsulfanylmethyl)phenyl]benzene-1,4-diamine
SMILESCCCCCCCCSCc1ccccc1Nc1ccc(Nc2ccccc2CSCCCCCCCC)cc1
InChIInChI=1S/C36H52N2S2/c1-3-5-7-9-11-17-27-39-29-31-19-13-15-21-35(31)37-33-23-25-34(26-24-33)38-36-22-16-14-20-32(36)30-40-28-18-12-10-8-6-4-2/h13-16,19-26,37-38H,3-12,17-18,27-30H2,1-2H3
InChIKeyIIDKJSZFLAEZPZ-UHFFFAOYSA-N
MW576.96 g/mol
LogP12.36
Rot. Bonds22

About 1-N,4-N-bis[2-(octylsulfanylmethyl)phenyl]benzene-1,4-diamine

1-N,4-N-bis[2-(octylsulfanylmethyl)phenyl]benzene-1,4-diamine (PubChem CID 22761504) has the molecular formula C36H52N2S2 and a molecular weight of 576.96 g/mol. Its IUPAC name is 1-N,4-N-bis[2-(octylsulfanylmethyl)phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis[2-(octylsulfanylmethyl)phenyl]benzene-1,4-diamine
PubChem CID22761504
Molecular FormulaC36H52N2S2
Molecular Weight576.96 g/mol
Exact Mass576.36
IUPAC Name1-N,4-N-bis[2-(octylsulfanylmethyl)phenyl]benzene-1,4-diamine
SMILESCCCCCCCCSCc1ccccc1Nc1ccc(Nc2ccccc2CSCCCCCCCC)cc1
InChIInChI=1S/C36H52N2S2/c1-3-5-7-9-11-17-27-39-29-31-19-13-15-21-35(31)37-33-23-25-34(26-24-33)38-36-22-16-14-20-32(36)30-40-28-18-12-10-8-6-4-2/h13-16,19-26,37-38H,3-12,17-18,27-30H2,1-2H3
InChIKeyIIDKJSZFLAEZPZ-UHFFFAOYSA-N
XLogP12.36
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.96
LogP ≤ 512.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-pentyl-N-phenylaniline
CID 20516677
[2-(pentylsulfanylmethyl)phenyl]boronic acid
CID 107754344
1-(dodecylsulfanylmethyl)-2-ethenylbenzene
CID 70484511
2-[2-(pentylsulfanylmethyl)phenyl]acetic acid
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2-(heptoxymethyl)-N-(4-methylphenyl)aniline
CID 18337059
N-(2-heptylphenyl)naphthalen-2-amine
CID 54314273
2,3-dihexadecyl-N-phenylaniline
CID 139699998
4-octyl-N-(4-octylphenyl)aniline;2-prop-2-enyl-N-(2-prop-2-enylphenyl)aniline
CID 69463861
1,3-bis(octadecylsulfanylmethyl)benzene
CID 170908895
4-N-(2-ethylphenyl)-1-N-methylbenzene-1,4-diamine
CID 117027221
2-[2-(4-butylanilino)phenyl]acetic acid
CID 18546340
N-[4-[(decylamino)methyl]phenyl]-2-(10,10,10-trifluorodecyl)aniline
CID 161032431

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[2-(octylsulfanylmethyl)phenyl]benzene-1,4-diamine?
The IUPAC name of 1-N,4-N-bis[2-(octylsulfanylmethyl)phenyl]benzene-1,4-diamine (CID 22761504) is 1-N,4-N-bis[2-(octylsulfanylmethyl)phenyl]benzene-1,4-diamine.
What is the SMILES notation for 1-N,4-N-bis[2-(octylsulfanylmethyl)phenyl]benzene-1,4-diamine?
The canonical SMILES for 1-N,4-N-bis[2-(octylsulfanylmethyl)phenyl]benzene-1,4-diamine is CCCCCCCCSCc1ccccc1Nc1ccc(Nc2ccccc2CSCCCCCCCC)cc1.
What is the InChIKey of 1-N,4-N-bis[2-(octylsulfanylmethyl)phenyl]benzene-1,4-diamine?
The InChIKey is IIDKJSZFLAEZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2S2/c1-3-5-7-9-11-17-27-39-29-31-19-13-15-21-35(31)37-33-23-25-34(26-24-33)38-36-22-16-14-20-32(36)30-40-28-18-12-10-8-6-4-2/h13-16,19-26,37-38H,3-12,17-18,27-30H2,1-2H3.
What are the key properties of 1-N,4-N-bis[2-(octylsulfanylmethyl)phenyl]benzene-1,4-diamine?
1-N,4-N-bis[2-(octylsulfanylmethyl)phenyl]benzene-1,4-diamine has a molecular weight of 576.96 g/mol, XLogP of 12.36, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[2-(octylsulfanylmethyl)phenyl]benzene-1,4-diamine is sourced from PubChem (CID 22761504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).