ethane;(Z)-1-N-hexyl-1-N-(methylideneamino)hex-1-ene-1,2-diamine

C21H51N3 — CID 143906997

IUPACethane;(Z)-1-N-hexyl-1-N-(methylideneamino)hex-1-ene-1,2-diamine
SMILESC=NN(/C=C(\N)CCCC)CCCCCC.CC.CC.CC.CC
InChIInChI=1S/C13H27N3.4C2H6/c1-4-6-8-9-11-16(15-3)12-13(14)10-7-5-2;4*1-2/h12H,3-11,14H2,1-2H3;4*1-2H3/b13-12-;;;;
InChIKeyUWPNDPFZCDEHQJ-XXXTXXBHSA-N
MW345.66 g/mol
LogP7.58
Rot. Bonds10

About ethane;(Z)-1-N-hexyl-1-N-(methylideneamino)hex-1-ene-1,2-diamine

ethane;(Z)-1-N-hexyl-1-N-(methylideneamino)hex-1-ene-1,2-diamine (PubChem CID 143906997) has the molecular formula C21H51N3 and a molecular weight of 345.66 g/mol. Its IUPAC name is ethane;(Z)-1-N-hexyl-1-N-(methylideneamino)hex-1-ene-1,2-diamine.

Molecular Properties

Compound Nameethane;(Z)-1-N-hexyl-1-N-(methylideneamino)hex-1-ene-1,2-diamine
PubChem CID143906997
Molecular FormulaC21H51N3
Molecular Weight345.66 g/mol
Exact Mass345.41
IUPAC Nameethane;(Z)-1-N-hexyl-1-N-(methylideneamino)hex-1-ene-1,2-diamine
SMILESC=NN(/C=C(\N)CCCC)CCCCCC.CC.CC.CC.CC
InChIInChI=1S/C13H27N3.4C2H6/c1-4-6-8-9-11-16(15-3)12-13(14)10-7-5-2;4*1-2/h12H,3-11,14H2,1-2H3;4*1-2H3/b13-12-;;;;
InChIKeyUWPNDPFZCDEHQJ-XXXTXXBHSA-N
XLogP7.58
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.66
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-1-N-hexyl-1-N-(methylideneamino)hex-1-ene-1,2-diamine?
The IUPAC name of ethane;(Z)-1-N-hexyl-1-N-(methylideneamino)hex-1-ene-1,2-diamine (CID 143906997) is ethane;(Z)-1-N-hexyl-1-N-(methylideneamino)hex-1-ene-1,2-diamine.
What is the SMILES notation for ethane;(Z)-1-N-hexyl-1-N-(methylideneamino)hex-1-ene-1,2-diamine?
The canonical SMILES for ethane;(Z)-1-N-hexyl-1-N-(methylideneamino)hex-1-ene-1,2-diamine is C=NN(/C=C(\N)CCCC)CCCCCC.CC.CC.CC.CC.
What is the InChIKey of ethane;(Z)-1-N-hexyl-1-N-(methylideneamino)hex-1-ene-1,2-diamine?
The InChIKey is UWPNDPFZCDEHQJ-XXXTXXBHSA-N. The full InChI is InChI=1S/C13H27N3.4C2H6/c1-4-6-8-9-11-16(15-3)12-13(14)10-7-5-2;4*1-2/h12H,3-11,14H2,1-2H3;4*1-2H3/b13-12-;;;;.
What are the key properties of ethane;(Z)-1-N-hexyl-1-N-(methylideneamino)hex-1-ene-1,2-diamine?
ethane;(Z)-1-N-hexyl-1-N-(methylideneamino)hex-1-ene-1,2-diamine has a molecular weight of 345.66 g/mol, XLogP of 7.58, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-1-N-hexyl-1-N-(methylideneamino)hex-1-ene-1,2-diamine is sourced from PubChem (CID 143906997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).