N-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine;(2Z,5Z)-N,2-dimethyl-4-methylidenehepta-2,5-dien-1-imine

C28H42N4 — CID 142952320

IUPACN-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine;(2Z,5Z)-N,2-dimethyl-4-methylidenehepta-2,5-dien-1-imine
SMILESC=C(/C=C\C)/C=C(C)\C=N\C.C=C(C)C1=CC=CC(N(/N=C(\C)C(C)N)C(=C)CC)=CC1
InChIInChI=1S/C18H27N3.C10H15N/c1-7-14(4)21(20-16(6)15(5)19)18-10-8-9-17(11-12-18)13(2)3;1-5-6-9(2)7-10(3)8-11-4/h8-10,12,15H,2,4,7,11,19H2,1,3,5-6H3;5-8H,2H2,1,3-4H3/b20-16+;6-5-,10-7-,11-8+
InChIKeyRUGCJFXZBDIIKV-IWIQGSNZSA-N
MW434.67 g/mol
LogP7.05
Rot. Bonds9

About N-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine;(2Z,5Z)-N,2-dimethyl-4-methylidenehepta-2,5-dien-1-imine

N-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine;(2Z,5Z)-N,2-dimethyl-4-methylidenehepta-2,5-dien-1-imine (PubChem CID 142952320) has the molecular formula C28H42N4 and a molecular weight of 434.67 g/mol. Its IUPAC name is N-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine;(2Z,5Z)-N,2-dimethyl-4-methylidenehepta-2,5-dien-1-imine.

Molecular Properties

Compound NameN-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine;(2Z,5Z)-N,2-dimethyl-4-methylidenehepta-2,5-dien-1-imine
PubChem CID142952320
Molecular FormulaC28H42N4
Molecular Weight434.67 g/mol
Exact Mass434.34
IUPAC NameN-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine;(2Z,5Z)-N,2-dimethyl-4-methylidenehepta-2,5-dien-1-imine
SMILESC=C(/C=C\C)/C=C(C)\C=N\C.C=C(C)C1=CC=CC(N(/N=C(\C)C(C)N)C(=C)CC)=CC1
InChIInChI=1S/C18H27N3.C10H15N/c1-7-14(4)21(20-16(6)15(5)19)18-10-8-9-17(11-12-18)13(2)3;1-5-6-9(2)7-10(3)8-11-4/h8-10,12,15H,2,4,7,11,19H2,1,3,5-6H3;5-8H,2H2,1,3-4H3/b20-16+;6-5-,10-7-,11-8+
InChIKeyRUGCJFXZBDIIKV-IWIQGSNZSA-N
XLogP7.05
TPSA53.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine;(2Z,5Z)-N,2-dimethyl-4-methylidenehepta-2,5-dien-1-imine with MolForge

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Related Compounds

(3Z,5Z)-5-(1-aminoethenyl)-2-N-[(3S)-3-fluoropentan-2-yl]-3-methyl-6-N-[(E)-1-[1-[methyl-[(Z)-prop-2-enylideneamino]amino]propan-2-ylideneamino]prop-1-en-2-yl]hepta-1,3,5-triene-2,6-diamine
CID 134187856
6-[[[(4E)-5,6-dimethyl-3-[(E)-4-methyliminobut-2-en-2-yl]iminohepta-1,4,6-trien-2-yl]amino]methyl]-2-propylcyclohepta-1,4,6-trien-1-amine
CID 143342506
1-(3-Methylidene-5-methylimino-2-prop-2-enylpyridazin-4-ylidene)ethanamine
CID 173929731
1-(5-Cyclopropylimino-3-methylidene-2-prop-2-enylpyridazin-4-ylidene)ethanamine
CID 173929732
1-(5-Cyclopropylimino-3-methylidene-2-prop-2-enylpyridazin-4-ylidene)propan-1-amine
CID 173929737
N-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine
CID 142952321

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine;(2Z,5Z)-N,2-dimethyl-4-methylidenehepta-2,5-dien-1-imine?
The IUPAC name of N-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine;(2Z,5Z)-N,2-dimethyl-4-methylidenehepta-2,5-dien-1-imine (CID 142952320) is N-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine;(2Z,5Z)-N,2-dimethyl-4-methylidenehepta-2,5-dien-1-imine.
What is the SMILES notation for N-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine;(2Z,5Z)-N,2-dimethyl-4-methylidenehepta-2,5-dien-1-imine?
The canonical SMILES for N-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine;(2Z,5Z)-N,2-dimethyl-4-methylidenehepta-2,5-dien-1-imine is C=C(/C=C\C)/C=C(C)\C=N\C.C=C(C)C1=CC=CC(N(/N=C(\C)C(C)N)C(=C)CC)=CC1.
What is the InChIKey of N-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine;(2Z,5Z)-N,2-dimethyl-4-methylidenehepta-2,5-dien-1-imine?
The InChIKey is RUGCJFXZBDIIKV-IWIQGSNZSA-N. The full InChI is InChI=1S/C18H27N3.C10H15N/c1-7-14(4)21(20-16(6)15(5)19)18-10-8-9-17(11-12-18)13(2)3;1-5-6-9(2)7-10(3)8-11-4/h8-10,12,15H,2,4,7,11,19H2,1,3,5-6H3;5-8H,2H2,1,3-4H3/b20-16+;6-5-,10-7-,11-8+.
What are the key properties of N-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine;(2Z,5Z)-N,2-dimethyl-4-methylidenehepta-2,5-dien-1-imine?
N-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine;(2Z,5Z)-N,2-dimethyl-4-methylidenehepta-2,5-dien-1-imine has a molecular weight of 434.67 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-aminobutan-2-ylideneamino]-N-but-1-en-2-yl-4-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-amine;(2Z,5Z)-N,2-dimethyl-4-methylidenehepta-2,5-dien-1-imine is sourced from PubChem (CID 142952320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).