N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine

C26H42N2S — CID 130468485

IUPACN-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine
SMILESCC(C)c1cc(C(C)C)c(SNCCNCCCC2=CCC=CC2)c(C(C)C)c1
InChIInChI=1S/C26H42N2S/c1-19(2)23-17-24(20(3)4)26(25(18-23)21(5)6)29-28-16-15-27-14-10-13-22-11-8-7-9-12-22/h7-8,12,17-21,27-28H,9-11,13-16H2,1-6H3
InChIKeyRKPDSFXYKSATHZ-UHFFFAOYSA-N
MW414.70 g/mol
LogP7.30
Rot. Bonds12

About N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine

N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine (PubChem CID 130468485) has the molecular formula C26H42N2S and a molecular weight of 414.70 g/mol. Its IUPAC name is N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine
PubChem CID130468485
Molecular FormulaC26H42N2S
Molecular Weight414.70 g/mol
Exact Mass414.31
IUPAC NameN-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine
SMILESCC(C)c1cc(C(C)C)c(SNCCNCCCC2=CCC=CC2)c(C(C)C)c1
InChIInChI=1S/C26H42N2S/c1-19(2)23-17-24(20(3)4)26(25(18-23)21(5)6)29-28-16-15-27-14-10-13-22-11-8-7-9-12-22/h7-8,12,17-21,27-28H,9-11,13-16H2,1-6H3
InChIKeyRKPDSFXYKSATHZ-UHFFFAOYSA-N
XLogP7.30
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.70
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine?
The IUPAC name of N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine (CID 130468485) is N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine.
What is the SMILES notation for N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine?
The canonical SMILES for N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine is CC(C)c1cc(C(C)C)c(SNCCNCCCC2=CCC=CC2)c(C(C)C)c1.
What is the InChIKey of N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine?
The InChIKey is RKPDSFXYKSATHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2S/c1-19(2)23-17-24(20(3)4)26(25(18-23)21(5)6)29-28-16-15-27-14-10-13-22-11-8-7-9-12-22/h7-8,12,17-21,27-28H,9-11,13-16H2,1-6H3.
What are the key properties of N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine?
N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine has a molecular weight of 414.70 g/mol, XLogP of 7.30, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine is sourced from PubChem (CID 130468485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).