acetylene;N'-(1,4-dimethylcyclohex-3-en-1-yl)-N-(7,7-dimethylnonyl)methanediamine;ethane

C24H48N2 — CID 143831254

IUPACacetylene;N'-(1,4-dimethylcyclohex-3-en-1-yl)-N-(7,7-dimethylnonyl)methanediamine;ethane
SMILESC#C.CC.CCC(C)(C)CCCCCCNCNC1(C)CC=C(C)CC1
InChIInChI=1S/C20H40N2.C2H6.C2H2/c1-6-19(3,4)13-9-7-8-10-16-21-17-22-20(5)14-11-18(2)12-15-20;2*1-2/h11,21-22H,6-10,12-17H2,1-5H3;1-2H3;1-2H
InChIKeyUSURGLAERSBPPO-UHFFFAOYSA-N
MW364.66 g/mol
LogP6.67
Rot. Bonds11

About acetylene;N'-(1,4-dimethylcyclohex-3-en-1-yl)-N-(7,7-dimethylnonyl)methanediamine;ethane

acetylene;N'-(1,4-dimethylcyclohex-3-en-1-yl)-N-(7,7-dimethylnonyl)methanediamine;ethane (PubChem CID 143831254) has the molecular formula C24H48N2 and a molecular weight of 364.66 g/mol. Its IUPAC name is acetylene;N'-(1,4-dimethylcyclohex-3-en-1-yl)-N-(7,7-dimethylnonyl)methanediamine;ethane.

Molecular Properties

Compound Nameacetylene;N'-(1,4-dimethylcyclohex-3-en-1-yl)-N-(7,7-dimethylnonyl)methanediamine;ethane
PubChem CID143831254
Molecular FormulaC24H48N2
Molecular Weight364.66 g/mol
Exact Mass364.38
IUPAC Nameacetylene;N'-(1,4-dimethylcyclohex-3-en-1-yl)-N-(7,7-dimethylnonyl)methanediamine;ethane
SMILESC#C.CC.CCC(C)(C)CCCCCCNCNC1(C)CC=C(C)CC1
InChIInChI=1S/C20H40N2.C2H6.C2H2/c1-6-19(3,4)13-9-7-8-10-16-21-17-22-20(5)14-11-18(2)12-15-20;2*1-2/h11,21-22H,6-10,12-17H2,1-5H3;1-2H3;1-2H
InChIKeyUSURGLAERSBPPO-UHFFFAOYSA-N
XLogP6.67
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.66
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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'-(1,4-dimethylcyclohex-3-en-1-yl)-N-(7,7-dimethylnonyl)methanediamine;ethane?
The IUPAC name of acetylene;N'-(1,4-dimethylcyclohex-3-en-1-yl)-N-(7,7-dimethylnonyl)methanediamine;ethane (CID 143831254) is acetylene;N'-(1,4-dimethylcyclohex-3-en-1-yl)-N-(7,7-dimethylnonyl)methanediamine;ethane.
What is the SMILES notation for acetylene;N'-(1,4-dimethylcyclohex-3-en-1-yl)-N-(7,7-dimethylnonyl)methanediamine;ethane?
The canonical SMILES for acetylene;N'-(1,4-dimethylcyclohex-3-en-1-yl)-N-(7,7-dimethylnonyl)methanediamine;ethane is C#C.CC.CCC(C)(C)CCCCCCNCNC1(C)CC=C(C)CC1.
What is the InChIKey of acetylene;N'-(1,4-dimethylcyclohex-3-en-1-yl)-N-(7,7-dimethylnonyl)methanediamine;ethane?
The InChIKey is USURGLAERSBPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N2.C2H6.C2H2/c1-6-19(3,4)13-9-7-8-10-16-21-17-22-20(5)14-11-18(2)12-15-20;2*1-2/h11,21-22H,6-10,12-17H2,1-5H3;1-2H3;1-2H.
What are the key properties of acetylene;N'-(1,4-dimethylcyclohex-3-en-1-yl)-N-(7,7-dimethylnonyl)methanediamine;ethane?
acetylene;N'-(1,4-dimethylcyclohex-3-en-1-yl)-N-(7,7-dimethylnonyl)methanediamine;ethane has a molecular weight of 364.66 g/mol, XLogP of 6.67, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N'-(1,4-dimethylcyclohex-3-en-1-yl)-N-(7,7-dimethylnonyl)methanediamine;ethane is sourced from PubChem (CID 143831254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).