3-(2,7-diamino-9-phenylphenanthridin-10-yl)propyl-diethyl-methylazanium;iodide;hydroiodide

C27H34I2N4 — CID 173312660

IUPAC3-(2,7-diamino-9-phenylphenanthridin-10-yl)propyl-diethyl-methylazanium;iodide;hydroiodide
SMILESCC[N+](C)(CC)CCCc1c(-c2ccccc2)cc(N)c2cnc3ccc(N)cc3c12.I.[I-]
InChIInChI=1S/C27H33N4.2HI/c1-4-31(3,5-2)15-9-12-21-22(19-10-7-6-8-11-19)17-25(29)24-18-30-26-14-13-20(28)16-23(26)27(21)24;;/h6-8,10-11,13-14,16-18H,4-5,9,12,15,28-29H2,1-3H3;2*1H/q+1;;/p-1
InChIKeyGNEOYHKNOZPNTD-UHFFFAOYSA-M
MW668.41 g/mol
LogP3.26
Rot. Bonds7

About 3-(2,7-diamino-9-phenylphenanthridin-10-yl)propyl-diethyl-methylazanium;iodide;hydroiodide

3-(2,7-diamino-9-phenylphenanthridin-10-yl)propyl-diethyl-methylazanium;iodide;hydroiodide (PubChem CID 173312660) has the molecular formula C27H34I2N4 and a molecular weight of 668.41 g/mol. Its IUPAC name is 3-(2,7-diamino-9-phenylphenanthridin-10-yl)propyl-diethyl-methylazanium;iodide;hydroiodide.

Molecular Properties

Compound Name3-(2,7-diamino-9-phenylphenanthridin-10-yl)propyl-diethyl-methylazanium;iodide;hydroiodide
PubChem CID173312660
Molecular FormulaC27H34I2N4
Molecular Weight668.41 g/mol
Exact Mass668.09
IUPAC Name3-(2,7-diamino-9-phenylphenanthridin-10-yl)propyl-diethyl-methylazanium;iodide;hydroiodide
SMILESCC[N+](C)(CC)CCCc1c(-c2ccccc2)cc(N)c2cnc3ccc(N)cc3c12.I.[I-]
InChIInChI=1S/C27H33N4.2HI/c1-4-31(3,5-2)15-9-12-21-22(19-10-7-6-8-11-19)17-25(29)24-18-30-26-14-13-20(28)16-23(26)27(21)24;;/h6-8,10-11,13-14,16-18H,4-5,9,12,15,28-29H2,1-3H3;2*1H/q+1;;/p-1
InChIKeyGNEOYHKNOZPNTD-UHFFFAOYSA-M
XLogP3.26
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.41
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

9,10-dimethylphenanthridine-2,7-diamine
CID 21127949
acridine-3,6-diamine;3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-diethyl-methylazanium;diiodide;hydrochloride
CID 173155956
4-methyl-3-phenylnaphthalen-1-amine;hydrochloride
CID 20977117
4-(4-aminophenyl)-2-butyl-3-phenylaniline
CID 174875610
6-methyl-4-phenylquinoline
CID 15512349
3-(4-methylphenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-amine
CID 143364157
3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-triethylazanium diiodide
CID 69205294
4-phenyl-3-phenylsulfanylaniline
CID 68787885
4-ethyl-3-methylquinoline-2,6-diamine
CID 22018922
2-[4-amino-2-(2-hydroxyethyl)benzoyl]oxyethyl-diethyl-methylazanium
CID 20778759
4-phenyl-6-(trifluoromethyl)quinolin-3-amine
CID 10469344
6-N,6-N-dimethyl-4-[(3-methylphenyl)methyl]quinoline-3,6-diamine
CID 67392005

Frequently Asked Questions

What is the IUPAC name of 3-(2,7-diamino-9-phenylphenanthridin-10-yl)propyl-diethyl-methylazanium;iodide;hydroiodide?
The IUPAC name of 3-(2,7-diamino-9-phenylphenanthridin-10-yl)propyl-diethyl-methylazanium;iodide;hydroiodide (CID 173312660) is 3-(2,7-diamino-9-phenylphenanthridin-10-yl)propyl-diethyl-methylazanium;iodide;hydroiodide.
What is the SMILES notation for 3-(2,7-diamino-9-phenylphenanthridin-10-yl)propyl-diethyl-methylazanium;iodide;hydroiodide?
The canonical SMILES for 3-(2,7-diamino-9-phenylphenanthridin-10-yl)propyl-diethyl-methylazanium;iodide;hydroiodide is CC[N+](C)(CC)CCCc1c(-c2ccccc2)cc(N)c2cnc3ccc(N)cc3c12.I.[I-].
What is the InChIKey of 3-(2,7-diamino-9-phenylphenanthridin-10-yl)propyl-diethyl-methylazanium;iodide;hydroiodide?
The InChIKey is GNEOYHKNOZPNTD-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H33N4.2HI/c1-4-31(3,5-2)15-9-12-21-22(19-10-7-6-8-11-19)17-25(29)24-18-30-26-14-13-20(28)16-23(26)27(21)24;;/h6-8,10-11,13-14,16-18H,4-5,9,12,15,28-29H2,1-3H3;2*1H/q+1;;/p-1.
What are the key properties of 3-(2,7-diamino-9-phenylphenanthridin-10-yl)propyl-diethyl-methylazanium;iodide;hydroiodide?
3-(2,7-diamino-9-phenylphenanthridin-10-yl)propyl-diethyl-methylazanium;iodide;hydroiodide has a molecular weight of 668.41 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,7-diamino-9-phenylphenanthridin-10-yl)propyl-diethyl-methylazanium;iodide;hydroiodide is sourced from PubChem (CID 173312660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).