ethane;5-[[hexyl(methyl)amino]methyl]-N-[(5Z)-6-methylidene-5-prop-2-enylidene-3-pyridinyl]cyclohepta-1,4,6-triene-1-carboxamide

C29H45N3O — CID 142929702

IUPACethane;5-[[hexyl(methyl)amino]methyl]-N-[(5Z)-6-methylidene-5-prop-2-enylidene-3-pyridinyl]cyclohepta-1,4,6-triene-1-carboxamide
SMILESC=C/C=c1/cc(NC(=O)C2=CCC=C(CN(C)CCCCCC)C=C2)cnc1=C.CC.CC
InChIInChI=1S/C25H33N3O.2C2H6/c1-5-7-8-9-16-28(4)19-21-12-10-13-22(15-14-21)25(29)27-24-17-23(11-6-2)20(3)26-18-24;2*1-2/h6,11-15,17-18H,2-3,5,7-10,16,19H2,1,4H3,(H,27,29);2*1-2H3/b23-11-;;
InChIKeyQPWDERQKSVYIIJ-VUOQDOOBSA-N
MW451.70 g/mol
LogP5.77
Rot. Bonds10

About ethane;5-[[hexyl(methyl)amino]methyl]-N-[(5Z)-6-methylidene-5-prop-2-enylidene-3-pyridinyl]cyclohepta-1,4,6-triene-1-carboxamide

ethane;5-[[hexyl(methyl)amino]methyl]-N-[(5Z)-6-methylidene-5-prop-2-enylidene-3-pyridinyl]cyclohepta-1,4,6-triene-1-carboxamide (PubChem CID 142929702) has the molecular formula C29H45N3O and a molecular weight of 451.70 g/mol. Its IUPAC name is ethane;5-[[hexyl(methyl)amino]methyl]-N-[(5Z)-6-methylidene-5-prop-2-enylidene-3-pyridinyl]cyclohepta-1,4,6-triene-1-carboxamide.

Molecular Properties

Compound Nameethane;5-[[hexyl(methyl)amino]methyl]-N-[(5Z)-6-methylidene-5-prop-2-enylidene-3-pyridinyl]cyclohepta-1,4,6-triene-1-carboxamide
PubChem CID142929702
Molecular FormulaC29H45N3O
Molecular Weight451.70 g/mol
Exact Mass451.36
IUPAC Nameethane;5-[[hexyl(methyl)amino]methyl]-N-[(5Z)-6-methylidene-5-prop-2-enylidene-3-pyridinyl]cyclohepta-1,4,6-triene-1-carboxamide
SMILESC=C/C=c1/cc(NC(=O)C2=CCC=C(CN(C)CCCCCC)C=C2)cnc1=C.CC.CC
InChIInChI=1S/C25H33N3O.2C2H6/c1-5-7-8-9-16-28(4)19-21-12-10-13-22(15-14-21)25(29)27-24-17-23(11-6-2)20(3)26-18-24;2*1-2/h6,11-15,17-18H,2-3,5,7-10,16,19H2,1,4H3,(H,27,29);2*1-2H3/b23-11-;;
InChIKeyQPWDERQKSVYIIJ-VUOQDOOBSA-N
XLogP5.77
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.70
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethane;5-[[hexyl(methyl)amino]methyl]-N-[(5Z)-6-methylidene-5-prop-2-enylidene-3-pyridinyl]cyclohepta-1,4,6-triene-1-carboxamide?
The IUPAC name of ethane;5-[[hexyl(methyl)amino]methyl]-N-[(5Z)-6-methylidene-5-prop-2-enylidene-3-pyridinyl]cyclohepta-1,4,6-triene-1-carboxamide (CID 142929702) is ethane;5-[[hexyl(methyl)amino]methyl]-N-[(5Z)-6-methylidene-5-prop-2-enylidene-3-pyridinyl]cyclohepta-1,4,6-triene-1-carboxamide.
What is the SMILES notation for ethane;5-[[hexyl(methyl)amino]methyl]-N-[(5Z)-6-methylidene-5-prop-2-enylidene-3-pyridinyl]cyclohepta-1,4,6-triene-1-carboxamide?
The canonical SMILES for ethane;5-[[hexyl(methyl)amino]methyl]-N-[(5Z)-6-methylidene-5-prop-2-enylidene-3-pyridinyl]cyclohepta-1,4,6-triene-1-carboxamide is C=C/C=c1/cc(NC(=O)C2=CCC=C(CN(C)CCCCCC)C=C2)cnc1=C.CC.CC.
What is the InChIKey of ethane;5-[[hexyl(methyl)amino]methyl]-N-[(5Z)-6-methylidene-5-prop-2-enylidene-3-pyridinyl]cyclohepta-1,4,6-triene-1-carboxamide?
The InChIKey is QPWDERQKSVYIIJ-VUOQDOOBSA-N. The full InChI is InChI=1S/C25H33N3O.2C2H6/c1-5-7-8-9-16-28(4)19-21-12-10-13-22(15-14-21)25(29)27-24-17-23(11-6-2)20(3)26-18-24;2*1-2/h6,11-15,17-18H,2-3,5,7-10,16,19H2,1,4H3,(H,27,29);2*1-2H3/b23-11-;;.
What are the key properties of ethane;5-[[hexyl(methyl)amino]methyl]-N-[(5Z)-6-methylidene-5-prop-2-enylidene-3-pyridinyl]cyclohepta-1,4,6-triene-1-carboxamide?
ethane;5-[[hexyl(methyl)amino]methyl]-N-[(5Z)-6-methylidene-5-prop-2-enylidene-3-pyridinyl]cyclohepta-1,4,6-triene-1-carboxamide has a molecular weight of 451.70 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[[hexyl(methyl)amino]methyl]-N-[(5Z)-6-methylidene-5-prop-2-enylidene-3-pyridinyl]cyclohepta-1,4,6-triene-1-carboxamide is sourced from PubChem (CID 142929702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).