acetylene;ethane;N'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine;propane

C32H61N3 — CID 143424487

IUPACacetylene;ethane;N'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine;propane
SMILESC#C.C=C(/C=C/C1C=CC(N(CCC(C)CC(C)(C)C)CNC(C)C)=C(C)C1)NC.CC.CCC
InChIInChI=1S/C25H45N3.C3H8.C2H6.C2H2/c1-19(2)27-18-28(15-14-20(3)17-25(6,7)8)24-13-12-23(16-21(24)4)11-10-22(5)26-9;1-3-2;2*1-2/h10-13,19-20,23,26-27H,5,14-18H2,1-4,6-9H3;3H2,1-2H3;1-2H3;1-2H/b11-10+;;;
InChIKeyYSOKFQIIUUQDHI-QFVIODRTSA-N
MW487.86 g/mol
LogP8.54
Rot. Bonds11

About acetylene;ethane;N'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine;propane

acetylene;ethane;N'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine;propane (PubChem CID 143424487) has the molecular formula C32H61N3 and a molecular weight of 487.86 g/mol. Its IUPAC name is acetylene;ethane;N'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine;propane.

Molecular Properties

Compound Nameacetylene;ethane;N'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine;propane
PubChem CID143424487
Molecular FormulaC32H61N3
Molecular Weight487.86 g/mol
Exact Mass487.49
IUPAC Nameacetylene;ethane;N'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine;propane
SMILESC#C.C=C(/C=C/C1C=CC(N(CCC(C)CC(C)(C)C)CNC(C)C)=C(C)C1)NC.CC.CCC
InChIInChI=1S/C25H45N3.C3H8.C2H6.C2H2/c1-19(2)27-18-28(15-14-20(3)17-25(6,7)8)24-13-12-23(16-21(24)4)11-10-22(5)26-9;1-3-2;2*1-2/h10-13,19-20,23,26-27H,5,14-18H2,1-4,6-9H3;3H2,1-2H3;1-2H3;1-2H/b11-10+;;;
InChIKeyYSOKFQIIUUQDHI-QFVIODRTSA-N
XLogP8.54
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.86
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;ethane;N'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;N'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine;propane?
The IUPAC name of acetylene;ethane;N'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine;propane (CID 143424487) is acetylene;ethane;N'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine;propane.
What is the SMILES notation for acetylene;ethane;N'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine;propane?
The canonical SMILES for acetylene;ethane;N'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine;propane is C#C.C=C(/C=C/C1C=CC(N(CCC(C)CC(C)(C)C)CNC(C)C)=C(C)C1)NC.CC.CCC.
What is the InChIKey of acetylene;ethane;N'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine;propane?
The InChIKey is YSOKFQIIUUQDHI-QFVIODRTSA-N. The full InChI is InChI=1S/C25H45N3.C3H8.C2H6.C2H2/c1-19(2)27-18-28(15-14-20(3)17-25(6,7)8)24-13-12-23(16-21(24)4)11-10-22(5)26-9;1-3-2;2*1-2/h10-13,19-20,23,26-27H,5,14-18H2,1-4,6-9H3;3H2,1-2H3;1-2H3;1-2H/b11-10+;;;.
What are the key properties of acetylene;ethane;N'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine;propane?
acetylene;ethane;N'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine;propane has a molecular weight of 487.86 g/mol, XLogP of 8.54, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;N'-[2-methyl-4-[(1E)-3-(methylamino)buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-N-propan-2-yl-N'-(3,5,5-trimethylhexyl)methanediamine;propane is sourced from PubChem (CID 143424487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).