(3E)-3-[2,6-bis(ethenyl)-3,7-bis[(Z)-prop-1-enyl]cyclohepta-2,6-dien-1-ylidene]-N-methylpropan-1-amine;ethane

C25H41N — CID 143757898

IUPAC(3E)-3-[2,6-bis(ethenyl)-3,7-bis[(Z)-prop-1-enyl]cyclohepta-2,6-dien-1-ylidene]-N-methylpropan-1-amine;ethane
SMILESC=CC1=C(/C=C\C)/C(=C/CCNC)C(C=C)=C(/C=C\C)CC1.CC.CC
InChIInChI=1S/C21H29N.2C2H6/c1-6-11-18-15-14-17(8-3)20(12-7-2)21(19(18)9-4)13-10-16-22-5;2*1-2/h6-9,11-13,22H,3-4,10,14-16H2,1-2,5H3;2*1-2H3/b11-6-,12-7-,21-13+;;
InChIKeyYKAFIDCUVWJAFA-VFIMLPBMSA-N
MW355.61 g/mol
LogP7.49
Rot. Bonds7

About (3E)-3-[2,6-bis(ethenyl)-3,7-bis[(Z)-prop-1-enyl]cyclohepta-2,6-dien-1-ylidene]-N-methylpropan-1-amine;ethane

(3E)-3-[2,6-bis(ethenyl)-3,7-bis[(Z)-prop-1-enyl]cyclohepta-2,6-dien-1-ylidene]-N-methylpropan-1-amine;ethane (PubChem CID 143757898) has the molecular formula C25H41N and a molecular weight of 355.61 g/mol. Its IUPAC name is (3E)-3-[2,6-bis(ethenyl)-3,7-bis[(Z)-prop-1-enyl]cyclohepta-2,6-dien-1-ylidene]-N-methylpropan-1-amine;ethane.

Molecular Properties

Compound Name(3E)-3-[2,6-bis(ethenyl)-3,7-bis[(Z)-prop-1-enyl]cyclohepta-2,6-dien-1-ylidene]-N-methylpropan-1-amine;ethane
PubChem CID143757898
Molecular FormulaC25H41N
Molecular Weight355.61 g/mol
Exact Mass355.32
IUPAC Name(3E)-3-[2,6-bis(ethenyl)-3,7-bis[(Z)-prop-1-enyl]cyclohepta-2,6-dien-1-ylidene]-N-methylpropan-1-amine;ethane
SMILESC=CC1=C(/C=C\C)/C(=C/CCNC)C(C=C)=C(/C=C\C)CC1.CC.CC
InChIInChI=1S/C21H29N.2C2H6/c1-6-11-18-15-14-17(8-3)20(12-7-2)21(19(18)9-4)13-10-16-22-5;2*1-2/h6-9,11-13,22H,3-4,10,14-16H2,1-2,5H3;2*1-2H3/b11-6-,12-7-,21-13+;;
InChIKeyYKAFIDCUVWJAFA-VFIMLPBMSA-N
XLogP7.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.61
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[2,6-bis(ethenyl)-3,7-bis[(Z)-prop-1-enyl]cyclohepta-2,6-dien-1-ylidene]-N-methylpropan-1-amine;ethane?
The IUPAC name of (3E)-3-[2,6-bis(ethenyl)-3,7-bis[(Z)-prop-1-enyl]cyclohepta-2,6-dien-1-ylidene]-N-methylpropan-1-amine;ethane (CID 143757898) is (3E)-3-[2,6-bis(ethenyl)-3,7-bis[(Z)-prop-1-enyl]cyclohepta-2,6-dien-1-ylidene]-N-methylpropan-1-amine;ethane.
What is the SMILES notation for (3E)-3-[2,6-bis(ethenyl)-3,7-bis[(Z)-prop-1-enyl]cyclohepta-2,6-dien-1-ylidene]-N-methylpropan-1-amine;ethane?
The canonical SMILES for (3E)-3-[2,6-bis(ethenyl)-3,7-bis[(Z)-prop-1-enyl]cyclohepta-2,6-dien-1-ylidene]-N-methylpropan-1-amine;ethane is C=CC1=C(/C=C\C)/C(=C/CCNC)C(C=C)=C(/C=C\C)CC1.CC.CC.
What is the InChIKey of (3E)-3-[2,6-bis(ethenyl)-3,7-bis[(Z)-prop-1-enyl]cyclohepta-2,6-dien-1-ylidene]-N-methylpropan-1-amine;ethane?
The InChIKey is YKAFIDCUVWJAFA-VFIMLPBMSA-N. The full InChI is InChI=1S/C21H29N.2C2H6/c1-6-11-18-15-14-17(8-3)20(12-7-2)21(19(18)9-4)13-10-16-22-5;2*1-2/h6-9,11-13,22H,3-4,10,14-16H2,1-2,5H3;2*1-2H3/b11-6-,12-7-,21-13+;;.
What are the key properties of (3E)-3-[2,6-bis(ethenyl)-3,7-bis[(Z)-prop-1-enyl]cyclohepta-2,6-dien-1-ylidene]-N-methylpropan-1-amine;ethane?
(3E)-3-[2,6-bis(ethenyl)-3,7-bis[(Z)-prop-1-enyl]cyclohepta-2,6-dien-1-ylidene]-N-methylpropan-1-amine;ethane has a molecular weight of 355.61 g/mol, XLogP of 7.49, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[2,6-bis(ethenyl)-3,7-bis[(Z)-prop-1-enyl]cyclohepta-2,6-dien-1-ylidene]-N-methylpropan-1-amine;ethane is sourced from PubChem (CID 143757898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).