N-heptalen-1-yl-10aH-heptalen-1-imine

C24H19N — CID 91515383

IUPACN-heptalen-1-yl-10aH-heptalen-1-imine
SMILESC1=CC=C2C=CC=CC(/N=C3\C=CC=CC4=CC=CC=CC43)=C2C=C1
InChIInChI=1S/C24H19N/c1-3-11-19-13-7-9-17-23(21(19)15-5-1)25-24-18-10-8-14-20-12-4-2-6-16-22(20)24/h1-18,21H/b25-23+
InChIKeyPPRRHKBHQBHVOT-WJTDDFOZSA-N
MW321.42 g/mol
LogP5.65
Rot. Bonds1

About N-heptalen-1-yl-10aH-heptalen-1-imine

N-heptalen-1-yl-10aH-heptalen-1-imine (PubChem CID 91515383) has the molecular formula C24H19N and a molecular weight of 321.42 g/mol. Its IUPAC name is N-heptalen-1-yl-10aH-heptalen-1-imine.

Molecular Properties

Compound NameN-heptalen-1-yl-10aH-heptalen-1-imine
PubChem CID91515383
Molecular FormulaC24H19N
Molecular Weight321.42 g/mol
Exact Mass321.15
IUPAC NameN-heptalen-1-yl-10aH-heptalen-1-imine
SMILESC1=CC=C2C=CC=CC(/N=C3\C=CC=CC4=CC=CC=CC43)=C2C=C1
InChIInChI=1S/C24H19N/c1-3-11-19-13-7-9-17-23(21(19)15-5-1)25-24-18-10-8-14-20-12-4-2-6-16-22(20)24/h1-18,21H/b25-23+
InChIKeyPPRRHKBHQBHVOT-WJTDDFOZSA-N
XLogP5.65
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.42
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,3-Dimethyl-7-methylidene-3,4-dihydroazepine
CID 90058260
4,10-dimethyl-11-methylidene-3-[(E)-prop-1-enyl]-2-azabicyclo[6.4.0]dodeca-1(12),2,6,7,9-pentaene
CID 90688123
N-methyl-10aH-heptalen-1-imine
CID 91441446
N-tert-butyl-5-ethyl-2,6-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydroazepin-3-imine
CID 123731155
1-(4-ethenylcyclohexa-1,5-dien-1-yl)-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]ethanimine
CID 126661597
(4E)-N-(4,7-dimethylcyclohepta-1,4,6-trien-1-yl)-4-ethenylhexa-1,4-dien-3-imine
CID 129215230
(2E,3Z)-5-[(Z)-but-1-enyl]-2,3-di(ethylidene)-6-[(E)-prop-1-enyl]-4-(5-prop-2-enylcyclohepta-1,3,6-trien-1-yl)pyridine
CID 132024411
(3Z,6Z)-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-3,6-dimethyl-5-prop-1-enylnona-3,6-dien-2-imine
CID 134258002
2-Propan-2-yl-6,6a-dihydrobenzo[h]quinoline
CID 134510249
(5E)-N-[(3Z)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-ethenylhepta-1,5-dien-4-imine
CID 138648661
(1E,3E)-1-(3,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methylnona-1,3-dien-5-imine;ethane
CID 142102657
ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-azabicyclo[5.5.0]dodeca-1,3,6,8,11-pentaene
CID 142821210

Frequently Asked Questions

What is the IUPAC name of N-heptalen-1-yl-10aH-heptalen-1-imine?
The IUPAC name of N-heptalen-1-yl-10aH-heptalen-1-imine (CID 91515383) is N-heptalen-1-yl-10aH-heptalen-1-imine.
What is the SMILES notation for N-heptalen-1-yl-10aH-heptalen-1-imine?
The canonical SMILES for N-heptalen-1-yl-10aH-heptalen-1-imine is C1=CC=C2C=CC=CC(/N=C3\C=CC=CC4=CC=CC=CC43)=C2C=C1.
What is the InChIKey of N-heptalen-1-yl-10aH-heptalen-1-imine?
The InChIKey is PPRRHKBHQBHVOT-WJTDDFOZSA-N. The full InChI is InChI=1S/C24H19N/c1-3-11-19-13-7-9-17-23(21(19)15-5-1)25-24-18-10-8-14-20-12-4-2-6-16-22(20)24/h1-18,21H/b25-23+.
What are the key properties of N-heptalen-1-yl-10aH-heptalen-1-imine?
N-heptalen-1-yl-10aH-heptalen-1-imine has a molecular weight of 321.42 g/mol, XLogP of 5.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptalen-1-yl-10aH-heptalen-1-imine is sourced from PubChem (CID 91515383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).