3-N-[3-(4-cyclohexa-1,5-dien-1-ylcyclohexyl)-1-[methyl(methylidene)-λ4-sulfanyl]propyl]-3-N-prop-1-en-2-ylpentane-1,3-diamine

C25H44N2S — CID 154681465

IUPAC3-N-[3-(4-cyclohexa-1,5-dien-1-ylcyclohexyl)-1-[methyl(methylidene)-λ4-sulfanyl]propyl]-3-N-prop-1-en-2-ylpentane-1,3-diamine
SMILESC=C(C)N(C(CC)CCN)C(CCC1CCC(C2=CCCC=C2)CC1)S(=C)C
InChIInChI=1S/C25H44N2S/c1-6-24(18-19-26)27(20(2)3)25(28(4)5)17-14-21-12-15-23(16-13-21)22-10-8-7-9-11-22/h8,10-11,21,23-25H,2,4,6-7,9,12-19,26H2,1,3,5H3
InChIKeyXWZNCRAULKTNNJ-UHFFFAOYSA-N
MW404.71 g/mol
LogP6.47
Rot. Bonds11

About 3-N-[3-(4-cyclohexa-1,5-dien-1-ylcyclohexyl)-1-[methyl(methylidene)-λ4-sulfanyl]propyl]-3-N-prop-1-en-2-ylpentane-1,3-diamine

3-N-[3-(4-cyclohexa-1,5-dien-1-ylcyclohexyl)-1-[methyl(methylidene)-λ4-sulfanyl]propyl]-3-N-prop-1-en-2-ylpentane-1,3-diamine (PubChem CID 154681465) has the molecular formula C25H44N2S and a molecular weight of 404.71 g/mol. Its IUPAC name is 3-N-[3-(4-cyclohexa-1,5-dien-1-ylcyclohexyl)-1-[methyl(methylidene)-λ4-sulfanyl]propyl]-3-N-prop-1-en-2-ylpentane-1,3-diamine.

Molecular Properties

Compound Name3-N-[3-(4-cyclohexa-1,5-dien-1-ylcyclohexyl)-1-[methyl(methylidene)-λ4-sulfanyl]propyl]-3-N-prop-1-en-2-ylpentane-1,3-diamine
PubChem CID154681465
Molecular FormulaC25H44N2S
Molecular Weight404.71 g/mol
Exact Mass404.32
IUPAC Name3-N-[3-(4-cyclohexa-1,5-dien-1-ylcyclohexyl)-1-[methyl(methylidene)-λ4-sulfanyl]propyl]-3-N-prop-1-en-2-ylpentane-1,3-diamine
SMILESC=C(C)N(C(CC)CCN)C(CCC1CCC(C2=CCCC=C2)CC1)S(=C)C
InChIInChI=1S/C25H44N2S/c1-6-24(18-19-26)27(20(2)3)25(28(4)5)17-14-21-12-15-23(16-13-21)22-10-8-7-9-11-22/h8,10-11,21,23-25H,2,4,6-7,9,12-19,26H2,1,3,5H3
InChIKeyXWZNCRAULKTNNJ-UHFFFAOYSA-N
XLogP6.47
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.71
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-N-[3-(4-cyclohexa-1,5-dien-1-ylcyclohexyl)-1-[methyl(methylidene)-λ4-sulfanyl]propyl]-3-N-prop-1-en-2-ylpentane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(4-cyclohexa-1,5-dien-1-ylcyclohexyl)-1-[methyl(methylidene)-λ4-sulfanyl]propyl]-3-N-prop-1-en-2-ylpentane-1,3-diamine?
The IUPAC name of 3-N-[3-(4-cyclohexa-1,5-dien-1-ylcyclohexyl)-1-[methyl(methylidene)-λ4-sulfanyl]propyl]-3-N-prop-1-en-2-ylpentane-1,3-diamine (CID 154681465) is 3-N-[3-(4-cyclohexa-1,5-dien-1-ylcyclohexyl)-1-[methyl(methylidene)-λ4-sulfanyl]propyl]-3-N-prop-1-en-2-ylpentane-1,3-diamine.
What is the SMILES notation for 3-N-[3-(4-cyclohexa-1,5-dien-1-ylcyclohexyl)-1-[methyl(methylidene)-λ4-sulfanyl]propyl]-3-N-prop-1-en-2-ylpentane-1,3-diamine?
The canonical SMILES for 3-N-[3-(4-cyclohexa-1,5-dien-1-ylcyclohexyl)-1-[methyl(methylidene)-λ4-sulfanyl]propyl]-3-N-prop-1-en-2-ylpentane-1,3-diamine is C=C(C)N(C(CC)CCN)C(CCC1CCC(C2=CCCC=C2)CC1)S(=C)C.
What is the InChIKey of 3-N-[3-(4-cyclohexa-1,5-dien-1-ylcyclohexyl)-1-[methyl(methylidene)-λ4-sulfanyl]propyl]-3-N-prop-1-en-2-ylpentane-1,3-diamine?
The InChIKey is XWZNCRAULKTNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N2S/c1-6-24(18-19-26)27(20(2)3)25(28(4)5)17-14-21-12-15-23(16-13-21)22-10-8-7-9-11-22/h8,10-11,21,23-25H,2,4,6-7,9,12-19,26H2,1,3,5H3.
What are the key properties of 3-N-[3-(4-cyclohexa-1,5-dien-1-ylcyclohexyl)-1-[methyl(methylidene)-λ4-sulfanyl]propyl]-3-N-prop-1-en-2-ylpentane-1,3-diamine?
3-N-[3-(4-cyclohexa-1,5-dien-1-ylcyclohexyl)-1-[methyl(methylidene)-λ4-sulfanyl]propyl]-3-N-prop-1-en-2-ylpentane-1,3-diamine has a molecular weight of 404.71 g/mol, XLogP of 6.47, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(4-cyclohexa-1,5-dien-1-ylcyclohexyl)-1-[methyl(methylidene)-λ4-sulfanyl]propyl]-3-N-prop-1-en-2-ylpentane-1,3-diamine is sourced from PubChem (CID 154681465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).