(2Z,7Z,9E)-N-buta-1,3-dien-2-yl-6-methyl-9-nitrododeca-2,7,9,11-tetraen-5-imine;ethane

C19H28N2O2 — CID 145381545

IUPAC(2Z,7Z,9E)-N-buta-1,3-dien-2-yl-6-methyl-9-nitrododeca-2,7,9,11-tetraen-5-imine;ethane
SMILESC=C/C=C(\C=C/C(C)/C(C/C=C\C)=N/C(=C)C=C)[N+](=O)[O-].CC
InChIInChI=1S/C17H22N2O2.C2H6/c1-6-9-11-17(18-15(5)8-3)14(4)12-13-16(10-7-2)19(20)21;1-2/h6-10,12-14H,2-3,5,11H2,1,4H3;1-2H3/b9-6-,13-12-,16-10+,18-17+;
InChIKeyWYJMEFQPWRWWCO-COIOLZEUSA-N
MW316.45 g/mol
LogP5.66
Rot. Bonds9

About (2Z,7Z,9E)-N-buta-1,3-dien-2-yl-6-methyl-9-nitrododeca-2,7,9,11-tetraen-5-imine;ethane

(2Z,7Z,9E)-N-buta-1,3-dien-2-yl-6-methyl-9-nitrododeca-2,7,9,11-tetraen-5-imine;ethane (PubChem CID 145381545) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is (2Z,7Z,9E)-N-buta-1,3-dien-2-yl-6-methyl-9-nitrododeca-2,7,9,11-tetraen-5-imine;ethane.

Molecular Properties

Compound Name(2Z,7Z,9E)-N-buta-1,3-dien-2-yl-6-methyl-9-nitrododeca-2,7,9,11-tetraen-5-imine;ethane
PubChem CID145381545
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Name(2Z,7Z,9E)-N-buta-1,3-dien-2-yl-6-methyl-9-nitrododeca-2,7,9,11-tetraen-5-imine;ethane
SMILESC=C/C=C(\C=C/C(C)/C(C/C=C\C)=N/C(=C)C=C)[N+](=O)[O-].CC
InChIInChI=1S/C17H22N2O2.C2H6/c1-6-9-11-17(18-15(5)8-3)14(4)12-13-16(10-7-2)19(20)21;1-2/h6-10,12-14H,2-3,5,11H2,1,4H3;1-2H3/b9-6-,13-12-,16-10+,18-17+;
InChIKeyWYJMEFQPWRWWCO-COIOLZEUSA-N
XLogP5.66
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.45
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene
CID 142929729
ethane;(2Z,4E,6Z)-4-nitroocta-2,4,6-triene
CID 143537704
(3E,5E)-5-nitroocta-1,3,5,7-tetraen-3-amine
CID 145241046
(2Z,4E)-3-nitrohexa-2,4-diene
CID 171376745
methyl (2E,4E)-2-ethenyl-4-nitrohepta-2,4,6-trienoate
CID 146201046
(5Z)-hepta-1,5-dien-3-one
CID 13310111
ethane;(3E,6E,7Z)-4-ethenyl-6-ethylidene-5-methylnona-1,3,7-triene
CID 143201659
ethane;(3Z,5E)-2-methylidene-5-nitrohepta-3,5-dienoic acid
CID 142813071
(2E)-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dien-1-ol
CID 143808587
N-[(1Z)-2-ethenyl-3-methyl-1-nitrobuta-1,3-dienyl]methanimine
CID 164858355
(3E,7Z)-5,6-dimethylidene-3-nitrodeca-1,3,7,9-tetraene
CID 143833775
buta-1,3-diene;(E)-pent-3-enoic acid
CID 140509123

Frequently Asked Questions

What is the IUPAC name of (2Z,7Z,9E)-N-buta-1,3-dien-2-yl-6-methyl-9-nitrododeca-2,7,9,11-tetraen-5-imine;ethane?
The IUPAC name of (2Z,7Z,9E)-N-buta-1,3-dien-2-yl-6-methyl-9-nitrododeca-2,7,9,11-tetraen-5-imine;ethane (CID 145381545) is (2Z,7Z,9E)-N-buta-1,3-dien-2-yl-6-methyl-9-nitrododeca-2,7,9,11-tetraen-5-imine;ethane.
What is the SMILES notation for (2Z,7Z,9E)-N-buta-1,3-dien-2-yl-6-methyl-9-nitrododeca-2,7,9,11-tetraen-5-imine;ethane?
The canonical SMILES for (2Z,7Z,9E)-N-buta-1,3-dien-2-yl-6-methyl-9-nitrododeca-2,7,9,11-tetraen-5-imine;ethane is C=C/C=C(\C=C/C(C)/C(C/C=C\C)=N/C(=C)C=C)[N+](=O)[O-].CC.
What is the InChIKey of (2Z,7Z,9E)-N-buta-1,3-dien-2-yl-6-methyl-9-nitrododeca-2,7,9,11-tetraen-5-imine;ethane?
The InChIKey is WYJMEFQPWRWWCO-COIOLZEUSA-N. The full InChI is InChI=1S/C17H22N2O2.C2H6/c1-6-9-11-17(18-15(5)8-3)14(4)12-13-16(10-7-2)19(20)21;1-2/h6-10,12-14H,2-3,5,11H2,1,4H3;1-2H3/b9-6-,13-12-,16-10+,18-17+;.
What are the key properties of (2Z,7Z,9E)-N-buta-1,3-dien-2-yl-6-methyl-9-nitrododeca-2,7,9,11-tetraen-5-imine;ethane?
(2Z,7Z,9E)-N-buta-1,3-dien-2-yl-6-methyl-9-nitrododeca-2,7,9,11-tetraen-5-imine;ethane has a molecular weight of 316.45 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,7Z,9E)-N-buta-1,3-dien-2-yl-6-methyl-9-nitrododeca-2,7,9,11-tetraen-5-imine;ethane is sourced from PubChem (CID 145381545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).