butane;(2Z,4E,6Z)-6-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylnona-2,4,6-trien-5-amine;ethane

C29H55N — CID 142052700

IUPACbutane;(2Z,4E,6Z)-6-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylnona-2,4,6-trien-5-amine;ethane
SMILESC/C=C\C=C(NC)/C(=C\CC)C1=CC=CC(C)(C)C=C1.CC.CC.CC.CCCC
InChIInChI=1S/C19H27N.C4H10.3C2H6/c1-6-8-12-18(20-5)17(10-7-2)16-11-9-14-19(3,4)15-13-16;1-3-4-2;3*1-2/h6,8-15,20H,7H2,1-5H3;3-4H2,1-2H3;3*1-2H3/b8-6-,17-10-,18-12+;;;;
InChIKeyZKPUESSWGKSJAI-BQEGTGBGSA-N
MW417.77 g/mol
LogP9.97
Rot. Bonds6

About butane;(2Z,4E,6Z)-6-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylnona-2,4,6-trien-5-amine;ethane

butane;(2Z,4E,6Z)-6-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylnona-2,4,6-trien-5-amine;ethane (PubChem CID 142052700) has the molecular formula C29H55N and a molecular weight of 417.77 g/mol. Its IUPAC name is butane;(2Z,4E,6Z)-6-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylnona-2,4,6-trien-5-amine;ethane.

Molecular Properties

Compound Namebutane;(2Z,4E,6Z)-6-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylnona-2,4,6-trien-5-amine;ethane
PubChem CID142052700
Molecular FormulaC29H55N
Molecular Weight417.77 g/mol
Exact Mass417.43
IUPAC Namebutane;(2Z,4E,6Z)-6-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylnona-2,4,6-trien-5-amine;ethane
SMILESC/C=C\C=C(NC)/C(=C\CC)C1=CC=CC(C)(C)C=C1.CC.CC.CC.CCCC
InChIInChI=1S/C19H27N.C4H10.3C2H6/c1-6-8-12-18(20-5)17(10-7-2)16-11-9-14-19(3,4)15-13-16;1-3-4-2;3*1-2/h6,8-15,20H,7H2,1-5H3;3-4H2,1-2H3;3*1-2H3/b8-6-,17-10-,18-12+;;;;
InChIKeyZKPUESSWGKSJAI-BQEGTGBGSA-N
XLogP9.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.77
LogP ≤ 59.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;(2Z,4E,6Z)-6-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylnona-2,4,6-trien-5-amine;ethane?
The IUPAC name of butane;(2Z,4E,6Z)-6-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylnona-2,4,6-trien-5-amine;ethane (CID 142052700) is butane;(2Z,4E,6Z)-6-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylnona-2,4,6-trien-5-amine;ethane.
What is the SMILES notation for butane;(2Z,4E,6Z)-6-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylnona-2,4,6-trien-5-amine;ethane?
The canonical SMILES for butane;(2Z,4E,6Z)-6-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylnona-2,4,6-trien-5-amine;ethane is C/C=C\C=C(NC)/C(=C\CC)C1=CC=CC(C)(C)C=C1.CC.CC.CC.CCCC.
What is the InChIKey of butane;(2Z,4E,6Z)-6-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylnona-2,4,6-trien-5-amine;ethane?
The InChIKey is ZKPUESSWGKSJAI-BQEGTGBGSA-N. The full InChI is InChI=1S/C19H27N.C4H10.3C2H6/c1-6-8-12-18(20-5)17(10-7-2)16-11-9-14-19(3,4)15-13-16;1-3-4-2;3*1-2/h6,8-15,20H,7H2,1-5H3;3-4H2,1-2H3;3*1-2H3/b8-6-,17-10-,18-12+;;;;.
What are the key properties of butane;(2Z,4E,6Z)-6-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylnona-2,4,6-trien-5-amine;ethane?
butane;(2Z,4E,6Z)-6-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylnona-2,4,6-trien-5-amine;ethane has a molecular weight of 417.77 g/mol, XLogP of 9.97, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(2Z,4E,6Z)-6-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylnona-2,4,6-trien-5-amine;ethane is sourced from PubChem (CID 142052700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).