5-ethyl-3-imino-6-pentadecylphenanthridin-8-amine

C30H45N3 — CID 138401015

IUPAC5-ethyl-3-imino-6-pentadecylphenanthridin-8-amine
SMILES[H]/N=c1\ccc2c3ccc(N)cc3c(CCCCCCCCCCCCCCC)n(CC)c-2c1
InChIInChI=1S/C30H45N3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-29-28-22-24(31)18-20-26(28)27-21-19-25(32)23-30(27)33(29)4-2/h18-23,32H,3-17,31H2,1-2H3/b32-25+
InChIKeyMODQLTNRQQQMTC-WGPBWIAQSA-N
MW447.71 g/mol
LogP8.46
Rot. Bonds15

About 5-ethyl-3-imino-6-pentadecylphenanthridin-8-amine

5-ethyl-3-imino-6-pentadecylphenanthridin-8-amine (PubChem CID 138401015) has the molecular formula C30H45N3 and a molecular weight of 447.71 g/mol. Its IUPAC name is 5-ethyl-3-imino-6-pentadecylphenanthridin-8-amine.

Molecular Properties

Compound Name5-ethyl-3-imino-6-pentadecylphenanthridin-8-amine
PubChem CID138401015
Molecular FormulaC30H45N3
Molecular Weight447.71 g/mol
Exact Mass447.36
IUPAC Name5-ethyl-3-imino-6-pentadecylphenanthridin-8-amine
SMILES[H]/N=c1\ccc2c3ccc(N)cc3c(CCCCCCCCCCCCCCC)n(CC)c-2c1
InChIInChI=1S/C30H45N3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-29-28-22-24(31)18-20-26(28)27-21-19-25(32)23-30(27)33(29)4-2/h18-23,32H,3-17,31H2,1-2H3/b32-25+
InChIKeyMODQLTNRQQQMTC-WGPBWIAQSA-N
XLogP8.46
TPSA54.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.71
LogP ≤ 58.46
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
(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
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
(Z)-1-cyclohexyl-N-ethyl-3-imino-N-methyl-3-(2-methyl-2,3-dihydronaphthalen-1-yl)prop-1-en-1-amine
CID 164011538
(6S)-6-N-[(Z,1E)-1-[(5E)-5-ethylidene-3,6-dimethylpyridazin-4-ylidene]pent-2-en-2-yl]-6-N-methyloctane-3,6-diamine
CID 166548881
1-(10-aminodecyl)-2-methyl-8aH-quinolin-4-amine
CID 167085227
9-[(Z)-but-2-en-2-yl]imino-8-N,8-N-di(nonyl)undec-10-ene-1,8-diamine;(3Z,5E)-2,6-dimethylocta-1,3,5-triene
CID 168879557
Methanimine;2-(1-methyl-3-propyl-5,6,7,8-tetrahydroisoquinolin-1-id-2-yl)ethanimine;sulfane;uranium
CID 172272616

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-imino-6-pentadecylphenanthridin-8-amine?
The IUPAC name of 5-ethyl-3-imino-6-pentadecylphenanthridin-8-amine (CID 138401015) is 5-ethyl-3-imino-6-pentadecylphenanthridin-8-amine.
What is the SMILES notation for 5-ethyl-3-imino-6-pentadecylphenanthridin-8-amine?
The canonical SMILES for 5-ethyl-3-imino-6-pentadecylphenanthridin-8-amine is [H]/N=c1\ccc2c3ccc(N)cc3c(CCCCCCCCCCCCCCC)n(CC)c-2c1.
What is the InChIKey of 5-ethyl-3-imino-6-pentadecylphenanthridin-8-amine?
The InChIKey is MODQLTNRQQQMTC-WGPBWIAQSA-N. The full InChI is InChI=1S/C30H45N3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-29-28-22-24(31)18-20-26(28)27-21-19-25(32)23-30(27)33(29)4-2/h18-23,32H,3-17,31H2,1-2H3/b32-25+.
What are the key properties of 5-ethyl-3-imino-6-pentadecylphenanthridin-8-amine?
5-ethyl-3-imino-6-pentadecylphenanthridin-8-amine has a molecular weight of 447.71 g/mol, XLogP of 8.46, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-imino-6-pentadecylphenanthridin-8-amine is sourced from PubChem (CID 138401015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).