6-phenyl-5-[3-[3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propylamino]propyl]phenanthridin-5-ium-3,8-diamine chloride

C41H48ClN7 — CID 46889898

IUPAC6-phenyl-5-[3-[3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propylamino]propyl]phenanthridin-5-ium-3,8-diamine chloride
SMILESNc1ccc2c(c1)c(-c1ccccc1)[n+](CCCNCCCNCCCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21.[Cl-]
InChIInChI=1S/C41H47N7.ClH/c42-30-17-19-32-33-20-18-31(43)28-39(33)48(41(36(32)27-30)29-11-2-1-3-12-29)26-10-24-45-22-8-21-44-23-9-25-46-40-34-13-4-6-15-37(34)47-38-16-7-5-14-35(38)40;/h1-4,6,11-13,15,17-20,27-28,43-45H,5,7-10,14,16,21-26,42H2,(H,46,47);1H
InChIKeyFBJZPNFYYXQFQD-UHFFFAOYSA-N
MW674.34 g/mol
LogP4.00
Rot. Bonds14

About 6-phenyl-5-[3-[3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propylamino]propyl]phenanthridin-5-ium-3,8-diamine chloride

6-phenyl-5-[3-[3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propylamino]propyl]phenanthridin-5-ium-3,8-diamine chloride (PubChem CID 46889898) has the molecular formula C41H48ClN7 and a molecular weight of 674.34 g/mol. Its IUPAC name is 6-phenyl-5-[3-[3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propylamino]propyl]phenanthridin-5-ium-3,8-diamine chloride.

Molecular Properties

Compound Name6-phenyl-5-[3-[3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propylamino]propyl]phenanthridin-5-ium-3,8-diamine chloride
PubChem CID46889898
Molecular FormulaC41H48ClN7
Molecular Weight674.34 g/mol
Exact Mass673.37
IUPAC Name6-phenyl-5-[3-[3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propylamino]propyl]phenanthridin-5-ium-3,8-diamine chloride
SMILESNc1ccc2c(c1)c(-c1ccccc1)[n+](CCCNCCCNCCCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21.[Cl-]
InChIInChI=1S/C41H47N7.ClH/c42-30-17-19-32-33-20-18-31(43)28-39(33)48(41(36(32)27-30)29-11-2-1-3-12-29)26-10-24-45-22-8-21-44-23-9-25-46-40-34-13-4-6-15-37(34)47-38-16-7-5-14-35(38)40;/h1-4,6,11-13,15,17-20,27-28,43-45H,5,7-10,14,16,21-26,42H2,(H,46,47);1H
InChIKeyFBJZPNFYYXQFQD-UHFFFAOYSA-N
XLogP4.00
TPSA104.90 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.34
LogP ≤ 54.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-5-[3-[3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propylamino]propyl]phenanthridin-5-ium-3,8-diamine chloride?
The IUPAC name of 6-phenyl-5-[3-[3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propylamino]propyl]phenanthridin-5-ium-3,8-diamine chloride (CID 46889898) is 6-phenyl-5-[3-[3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propylamino]propyl]phenanthridin-5-ium-3,8-diamine chloride.
What is the SMILES notation for 6-phenyl-5-[3-[3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propylamino]propyl]phenanthridin-5-ium-3,8-diamine chloride?
The canonical SMILES for 6-phenyl-5-[3-[3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propylamino]propyl]phenanthridin-5-ium-3,8-diamine chloride is Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCNCCCNCCCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21.[Cl-].
What is the InChIKey of 6-phenyl-5-[3-[3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propylamino]propyl]phenanthridin-5-ium-3,8-diamine chloride?
The InChIKey is FBJZPNFYYXQFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N7.ClH/c42-30-17-19-32-33-20-18-31(43)28-39(33)48(41(36(32)27-30)29-11-2-1-3-12-29)26-10-24-45-22-8-21-44-23-9-25-46-40-34-13-4-6-15-37(34)47-38-16-7-5-14-35(38)40;/h1-4,6,11-13,15,17-20,27-28,43-45H,5,7-10,14,16,21-26,42H2,(H,46,47);1H.
What are the key properties of 6-phenyl-5-[3-[3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propylamino]propyl]phenanthridin-5-ium-3,8-diamine chloride?
6-phenyl-5-[3-[3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propylamino]propyl]phenanthridin-5-ium-3,8-diamine chloride has a molecular weight of 674.34 g/mol, XLogP of 4.00, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-5-[3-[3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propylamino]propyl]phenanthridin-5-ium-3,8-diamine chloride is sourced from PubChem (CID 46889898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).