5-[3-(diethylamino)propyl]-6-phenylphenanthridin-5-ium-1,2-diamine;iodomethane;iodide

C27H34I2N4 — CID 69121441

IUPAC5-[3-(diethylamino)propyl]-6-phenylphenanthridin-5-ium-1,2-diamine;iodomethane;iodide
SMILESCCN(CC)CCC[n+]1c(-c2ccccc2)c2ccccc2c2c(N)c(N)ccc21.CI.[I-]
InChIInChI=1S/C26H30N4.CH3I.HI/c1-3-29(4-2)17-10-18-30-23-16-15-22(27)25(28)24(23)20-13-8-9-14-21(20)26(30)19-11-6-5-7-12-19;1-2;/h5-9,11-16,28H,3-4,10,17-18,27H2,1-2H3;1H3;1H
InChIKeyWIYRLRDARGUORI-UHFFFAOYSA-N
MW668.41 g/mol
LogP2.90
Rot. Bonds7

About 5-[3-(diethylamino)propyl]-6-phenylphenanthridin-5-ium-1,2-diamine;iodomethane;iodide

5-[3-(diethylamino)propyl]-6-phenylphenanthridin-5-ium-1,2-diamine;iodomethane;iodide (PubChem CID 69121441) has the molecular formula C27H34I2N4 and a molecular weight of 668.41 g/mol. Its IUPAC name is 5-[3-(diethylamino)propyl]-6-phenylphenanthridin-5-ium-1,2-diamine;iodomethane;iodide.

Molecular Properties

Compound Name5-[3-(diethylamino)propyl]-6-phenylphenanthridin-5-ium-1,2-diamine;iodomethane;iodide
PubChem CID69121441
Molecular FormulaC27H34I2N4
Molecular Weight668.41 g/mol
Exact Mass668.09
IUPAC Name5-[3-(diethylamino)propyl]-6-phenylphenanthridin-5-ium-1,2-diamine;iodomethane;iodide
SMILESCCN(CC)CCC[n+]1c(-c2ccccc2)c2ccccc2c2c(N)c(N)ccc21.CI.[I-]
InChIInChI=1S/C26H30N4.CH3I.HI/c1-3-29(4-2)17-10-18-30-23-16-15-22(27)25(28)24(23)20-13-8-9-14-21(20)26(30)19-11-6-5-7-12-19;1-2;/h5-9,11-16,28H,3-4,10,17-18,27H2,1-2H3;1H3;1H
InChIKeyWIYRLRDARGUORI-UHFFFAOYSA-N
XLogP2.90
TPSA59.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.41
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(diethylamino)propyl]-6-phenylphenanthridin-5-ium-1,2-diamine;iodomethane;iodide?
The IUPAC name of 5-[3-(diethylamino)propyl]-6-phenylphenanthridin-5-ium-1,2-diamine;iodomethane;iodide (CID 69121441) is 5-[3-(diethylamino)propyl]-6-phenylphenanthridin-5-ium-1,2-diamine;iodomethane;iodide.
What is the SMILES notation for 5-[3-(diethylamino)propyl]-6-phenylphenanthridin-5-ium-1,2-diamine;iodomethane;iodide?
The canonical SMILES for 5-[3-(diethylamino)propyl]-6-phenylphenanthridin-5-ium-1,2-diamine;iodomethane;iodide is CCN(CC)CCC[n+]1c(-c2ccccc2)c2ccccc2c2c(N)c(N)ccc21.CI.[I-].
What is the InChIKey of 5-[3-(diethylamino)propyl]-6-phenylphenanthridin-5-ium-1,2-diamine;iodomethane;iodide?
The InChIKey is WIYRLRDARGUORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4.CH3I.HI/c1-3-29(4-2)17-10-18-30-23-16-15-22(27)25(28)24(23)20-13-8-9-14-21(20)26(30)19-11-6-5-7-12-19;1-2;/h5-9,11-16,28H,3-4,10,17-18,27H2,1-2H3;1H3;1H.
What are the key properties of 5-[3-(diethylamino)propyl]-6-phenylphenanthridin-5-ium-1,2-diamine;iodomethane;iodide?
5-[3-(diethylamino)propyl]-6-phenylphenanthridin-5-ium-1,2-diamine;iodomethane;iodide has a molecular weight of 668.41 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(diethylamino)propyl]-6-phenylphenanthridin-5-ium-1,2-diamine;iodomethane;iodide is sourced from PubChem (CID 69121441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).