N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)-N'-(cyclopentylmethyl)-N'-propan-2-ylethane-1,2-diamine

C20H36N2S — CID 144977016

IUPACN-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)-N'-(cyclopentylmethyl)-N'-propan-2-ylethane-1,2-diamine
SMILESCC(C)N(CCNCCCSC1=CC=CCC1)CC1CCCC1
InChIInChI=1S/C20H36N2S/c1-18(2)22(17-19-9-6-7-10-19)15-14-21-13-8-16-23-20-11-4-3-5-12-20/h3-4,11,18-19,21H,5-10,12-17H2,1-2H3
InChIKeyDZGOFBMGMYGYLF-UHFFFAOYSA-N
MW336.59 g/mol
LogP4.83
Rot. Bonds11

About N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)-N'-(cyclopentylmethyl)-N'-propan-2-ylethane-1,2-diamine

N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)-N'-(cyclopentylmethyl)-N'-propan-2-ylethane-1,2-diamine (PubChem CID 144977016) has the molecular formula C20H36N2S and a molecular weight of 336.59 g/mol. Its IUPAC name is N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)-N'-(cyclopentylmethyl)-N'-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)-N'-(cyclopentylmethyl)-N'-propan-2-ylethane-1,2-diamine
PubChem CID144977016
Molecular FormulaC20H36N2S
Molecular Weight336.59 g/mol
Exact Mass336.26
IUPAC NameN-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)-N'-(cyclopentylmethyl)-N'-propan-2-ylethane-1,2-diamine
SMILESCC(C)N(CCNCCCSC1=CC=CCC1)CC1CCCC1
InChIInChI=1S/C20H36N2S/c1-18(2)22(17-19-9-6-7-10-19)15-14-21-13-8-16-23-20-11-4-3-5-12-20/h3-4,11,18-19,21H,5-10,12-17H2,1-2H3
InChIKeyDZGOFBMGMYGYLF-UHFFFAOYSA-N
XLogP4.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.59
LogP ≤ 54.83
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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Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)-N'-(cyclopentylmethyl)-N'-propan-2-ylethane-1,2-diamine?
The IUPAC name of N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)-N'-(cyclopentylmethyl)-N'-propan-2-ylethane-1,2-diamine (CID 144977016) is N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)-N'-(cyclopentylmethyl)-N'-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)-N'-(cyclopentylmethyl)-N'-propan-2-ylethane-1,2-diamine?
The canonical SMILES for N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)-N'-(cyclopentylmethyl)-N'-propan-2-ylethane-1,2-diamine is CC(C)N(CCNCCCSC1=CC=CCC1)CC1CCCC1.
What is the InChIKey of N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)-N'-(cyclopentylmethyl)-N'-propan-2-ylethane-1,2-diamine?
The InChIKey is DZGOFBMGMYGYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2S/c1-18(2)22(17-19-9-6-7-10-19)15-14-21-13-8-16-23-20-11-4-3-5-12-20/h3-4,11,18-19,21H,5-10,12-17H2,1-2H3.
What are the key properties of N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)-N'-(cyclopentylmethyl)-N'-propan-2-ylethane-1,2-diamine?
N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)-N'-(cyclopentylmethyl)-N'-propan-2-ylethane-1,2-diamine has a molecular weight of 336.59 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexa-1,3-dien-1-ylsulfanylpropyl)-N'-(cyclopentylmethyl)-N'-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 144977016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).