acetylene;N,2-dimethylcyclohexan-1-imine;(5Z)-N-ethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine;(Z)-N'-methylbut-2-ene-1,4-diamine;propane

C31H60N4 — CID 142416960

IUPACacetylene;N,2-dimethylcyclohexan-1-imine;(5Z)-N-ethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine;(Z)-N'-methylbut-2-ene-1,4-diamine;propane
SMILESC#C.C/N=C1\CCCCC1C.C=C/C=C(\C=C/C)CC(CC)NCC.CCC.CNC/C=C\CN
InChIInChI=1S/C13H23N.C8H15N.C5H12N2.C3H8.C2H2/c1-5-9-12(10-6-2)11-13(7-3)14-8-4;1-7-5-3-4-6-8(7)9-2;1-7-5-3-2-4-6;1-3-2;1-2/h5-6,9-10,13-14H,1,7-8,11H2,2-4H3;7H,3-6H2,1-2H3;2-3,7H,4-6H2,1H3;3H2,1-2H3;1-2H/b10-6-,12-9+;9-8+;3-2-;;
InChIKeyPVUMURCFTUCHFQ-UDEJASPFSA-N
MW488.85 g/mol
LogP7.11
Rot. Bonds10

About acetylene;N,2-dimethylcyclohexan-1-imine;(5Z)-N-ethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine;(Z)-N'-methylbut-2-ene-1,4-diamine;propane

acetylene;N,2-dimethylcyclohexan-1-imine;(5Z)-N-ethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine;(Z)-N'-methylbut-2-ene-1,4-diamine;propane (PubChem CID 142416960) has the molecular formula C31H60N4 and a molecular weight of 488.85 g/mol. Its IUPAC name is acetylene;N,2-dimethylcyclohexan-1-imine;(5Z)-N-ethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine;(Z)-N'-methylbut-2-ene-1,4-diamine;propane.

Molecular Properties

Compound Nameacetylene;N,2-dimethylcyclohexan-1-imine;(5Z)-N-ethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine;(Z)-N'-methylbut-2-ene-1,4-diamine;propane
PubChem CID142416960
Molecular FormulaC31H60N4
Molecular Weight488.85 g/mol
Exact Mass488.48
IUPAC Nameacetylene;N,2-dimethylcyclohexan-1-imine;(5Z)-N-ethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine;(Z)-N'-methylbut-2-ene-1,4-diamine;propane
SMILESC#C.C/N=C1\CCCCC1C.C=C/C=C(\C=C/C)CC(CC)NCC.CCC.CNC/C=C\CN
InChIInChI=1S/C13H23N.C8H15N.C5H12N2.C3H8.C2H2/c1-5-9-12(10-6-2)11-13(7-3)14-8-4;1-7-5-3-4-6-8(7)9-2;1-7-5-3-2-4-6;1-3-2;1-2/h5-6,9-10,13-14H,1,7-8,11H2,2-4H3;7H,3-6H2,1-2H3;2-3,7H,4-6H2,1H3;3H2,1-2H3;1-2H/b10-6-,12-9+;9-8+;3-2-;;
InChIKeyPVUMURCFTUCHFQ-UDEJASPFSA-N
XLogP7.11
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.85
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;N,2-dimethylcyclohexan-1-imine;(5Z)-N-ethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine;(Z)-N'-methylbut-2-ene-1,4-diamine;propane?
The IUPAC name of acetylene;N,2-dimethylcyclohexan-1-imine;(5Z)-N-ethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine;(Z)-N'-methylbut-2-ene-1,4-diamine;propane (CID 142416960) is acetylene;N,2-dimethylcyclohexan-1-imine;(5Z)-N-ethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine;(Z)-N'-methylbut-2-ene-1,4-diamine;propane.
What is the SMILES notation for acetylene;N,2-dimethylcyclohexan-1-imine;(5Z)-N-ethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine;(Z)-N'-methylbut-2-ene-1,4-diamine;propane?
The canonical SMILES for acetylene;N,2-dimethylcyclohexan-1-imine;(5Z)-N-ethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine;(Z)-N'-methylbut-2-ene-1,4-diamine;propane is C#C.C/N=C1\CCCCC1C.C=C/C=C(\C=C/C)CC(CC)NCC.CCC.CNC/C=C\CN.
What is the InChIKey of acetylene;N,2-dimethylcyclohexan-1-imine;(5Z)-N-ethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine;(Z)-N'-methylbut-2-ene-1,4-diamine;propane?
The InChIKey is PVUMURCFTUCHFQ-UDEJASPFSA-N. The full InChI is InChI=1S/C13H23N.C8H15N.C5H12N2.C3H8.C2H2/c1-5-9-12(10-6-2)11-13(7-3)14-8-4;1-7-5-3-4-6-8(7)9-2;1-7-5-3-2-4-6;1-3-2;1-2/h5-6,9-10,13-14H,1,7-8,11H2,2-4H3;7H,3-6H2,1-2H3;2-3,7H,4-6H2,1H3;3H2,1-2H3;1-2H/b10-6-,12-9+;9-8+;3-2-;;.
What are the key properties of acetylene;N,2-dimethylcyclohexan-1-imine;(5Z)-N-ethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine;(Z)-N'-methylbut-2-ene-1,4-diamine;propane?
acetylene;N,2-dimethylcyclohexan-1-imine;(5Z)-N-ethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine;(Z)-N'-methylbut-2-ene-1,4-diamine;propane has a molecular weight of 488.85 g/mol, XLogP of 7.11, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N,2-dimethylcyclohexan-1-imine;(5Z)-N-ethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine;(Z)-N'-methylbut-2-ene-1,4-diamine;propane is sourced from PubChem (CID 142416960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).