5-ethyl-6-heptyl-3-iminophenanthridin-8-amine

C22H29N3 — CID 138400996

IUPAC5-ethyl-6-heptyl-3-iminophenanthridin-8-amine
SMILES[H]/N=c1\ccc2c3ccc(N)cc3c(CCCCCCC)n(CC)c-2c1
InChIInChI=1S/C22H29N3/c1-3-5-6-7-8-9-21-20-14-16(23)10-12-18(20)19-13-11-17(24)15-22(19)25(21)4-2/h10-15,24H,3-9,23H2,1-2H3/b24-17+
InChIKeyBILGVZZRCIOOHY-JJIBRWJFSA-N
MW335.50 g/mol
LogP5.34
Rot. Bonds7

About 5-ethyl-6-heptyl-3-iminophenanthridin-8-amine

5-ethyl-6-heptyl-3-iminophenanthridin-8-amine (PubChem CID 138400996) has the molecular formula C22H29N3 and a molecular weight of 335.50 g/mol. Its IUPAC name is 5-ethyl-6-heptyl-3-iminophenanthridin-8-amine.

Molecular Properties

Compound Name5-ethyl-6-heptyl-3-iminophenanthridin-8-amine
PubChem CID138400996
Molecular FormulaC22H29N3
Molecular Weight335.50 g/mol
Exact Mass335.24
IUPAC Name5-ethyl-6-heptyl-3-iminophenanthridin-8-amine
SMILES[H]/N=c1\ccc2c3ccc(N)cc3c(CCCCCCC)n(CC)c-2c1
InChIInChI=1S/C22H29N3/c1-3-5-6-7-8-9-21-20-14-16(23)10-12-18(20)19-13-11-17(24)15-22(19)25(21)4-2/h10-15,24H,3-9,23H2,1-2H3/b24-17+
InChIKeyBILGVZZRCIOOHY-JJIBRWJFSA-N
XLogP5.34
TPSA54.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.50
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-Ethyl-3-imino-5-methyl-3,5-dihydrophenanthridin-8-amine--hydrogen bromide (1/1)
CID 138399966
1-[10-(4-Imino-2-methyl-6,8a-dihydroquinolin-1-yl)decyl]-2-methyl-6,8a-dihydroquinolin-4-imine
CID 91013575
2-(4-Methylcyclohexa-1,3-dien-1-yl)-1,8a-dihydroquinoxaline
CID 70815934
(5Z)-N-methyl-5-[(Z)-3-(2-methyl-3,4,5,6-tetrahydroquinolin-7-yl)prop-1-enyl]octa-5,7-dien-1-amine
CID 129058452
1-(4-methylidene-2,3,5,6-tetrahydro-1H-quinolin-8-yl)ethanimine
CID 134364137
6-Imino-10-methyl-1,2-dihydroacridin-3-amine
CID 136209572
1-[4-[4-[(E)-but-2-en-2-yl]-3,6-dihydro-2H-pyridin-1-yl]butyl]-6-methylidene-4,5-dihydro-3H-naphthalen-2-amine
CID 143794220
N'-(2,2,6,6-tetramethylacridin-4-yl)hexane-1,6-diamine
CID 150809900
4-(2,2,6,6-Tetramethylacridin-4-yl)butan-1-amine
CID 154019465
4-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-imino-4-N-methylcyclohexa-1,3-diene-1,4-diamine
CID 163435351
(Z)-1-cyclohexyl-N-ethyl-3-imino-N-methyl-3-(2-methyl-2,3-dihydronaphthalen-1-yl)prop-1-en-1-amine
CID 164011538
(6Z)-6-(4-aminocyclohexa-2,4-dien-1-ylidene)-3-imino-N,N-bis(prop-2-enyl)cyclohexa-1,4-dien-1-amine
CID 164078124

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-heptyl-3-iminophenanthridin-8-amine?
The IUPAC name of 5-ethyl-6-heptyl-3-iminophenanthridin-8-amine (CID 138400996) is 5-ethyl-6-heptyl-3-iminophenanthridin-8-amine.
What is the SMILES notation for 5-ethyl-6-heptyl-3-iminophenanthridin-8-amine?
The canonical SMILES for 5-ethyl-6-heptyl-3-iminophenanthridin-8-amine is [H]/N=c1\ccc2c3ccc(N)cc3c(CCCCCCC)n(CC)c-2c1.
What is the InChIKey of 5-ethyl-6-heptyl-3-iminophenanthridin-8-amine?
The InChIKey is BILGVZZRCIOOHY-JJIBRWJFSA-N. The full InChI is InChI=1S/C22H29N3/c1-3-5-6-7-8-9-21-20-14-16(23)10-12-18(20)19-13-11-17(24)15-22(19)25(21)4-2/h10-15,24H,3-9,23H2,1-2H3/b24-17+.
What are the key properties of 5-ethyl-6-heptyl-3-iminophenanthridin-8-amine?
5-ethyl-6-heptyl-3-iminophenanthridin-8-amine has a molecular weight of 335.50 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-heptyl-3-iminophenanthridin-8-amine is sourced from PubChem (CID 138400996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).