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

C22H30BrN3 — CID 138400995

IUPAC5-ethyl-6-heptyl-3-iminophenanthridin-8-amine;hydrobromide
SMILESBr.[H]/N=c1\ccc2c3ccc(N)cc3c(CCCCCCC)n(CC)c-2c1
InChIInChI=1S/C22H29N3.BrH/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;1H/b24-17+;
InChIKeyHNMOTKDTDPGZGW-HRKWZSCTSA-N
MW416.41 g/mol
LogP5.92
Rot. Bonds7

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

5-ethyl-6-heptyl-3-iminophenanthridin-8-amine;hydrobromide (PubChem CID 138400995) has the molecular formula C22H30BrN3 and a molecular weight of 416.41 g/mol. Its IUPAC name is 5-ethyl-6-heptyl-3-iminophenanthridin-8-amine;hydrobromide.

Molecular Properties

Compound Name5-ethyl-6-heptyl-3-iminophenanthridin-8-amine;hydrobromide
PubChem CID138400995
Molecular FormulaC22H30BrN3
Molecular Weight416.41 g/mol
Exact Mass415.16
IUPAC Name5-ethyl-6-heptyl-3-iminophenanthridin-8-amine;hydrobromide
SMILESBr.[H]/N=c1\ccc2c3ccc(N)cc3c(CCCCCCC)n(CC)c-2c1
InChIInChI=1S/C22H29N3.BrH/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;1H/b24-17+;
InChIKeyHNMOTKDTDPGZGW-HRKWZSCTSA-N
XLogP5.92
TPSA54.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.41
LogP ≤ 55.92
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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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-heptyl-3-iminophenanthridin-8-amine;hydrobromide?
The IUPAC name of 5-ethyl-6-heptyl-3-iminophenanthridin-8-amine;hydrobromide (CID 138400995) is 5-ethyl-6-heptyl-3-iminophenanthridin-8-amine;hydrobromide.
What is the SMILES notation for 5-ethyl-6-heptyl-3-iminophenanthridin-8-amine;hydrobromide?
The canonical SMILES for 5-ethyl-6-heptyl-3-iminophenanthridin-8-amine;hydrobromide is Br.[H]/N=c1\ccc2c3ccc(N)cc3c(CCCCCCC)n(CC)c-2c1.
What is the InChIKey of 5-ethyl-6-heptyl-3-iminophenanthridin-8-amine;hydrobromide?
The InChIKey is HNMOTKDTDPGZGW-HRKWZSCTSA-N. The full InChI is InChI=1S/C22H29N3.BrH/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;1H/b24-17+;.
What are the key properties of 5-ethyl-6-heptyl-3-iminophenanthridin-8-amine;hydrobromide?
5-ethyl-6-heptyl-3-iminophenanthridin-8-amine;hydrobromide has a molecular weight of 416.41 g/mol, XLogP of 5.92, 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;hydrobromide is sourced from PubChem (CID 138400995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).