10-[3-[5-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]pentylamino]propyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine

C42H55N7+2 — CID 158885810

IUPAC10-[3-[5-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]pentylamino]propyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine
SMILESCNCc1ccc2cc3ccc(CNC)cc3[n+](CCCCCNCCC[n+]3c4cc(N(C)C)ccc4cc4ccc(N(C)C)cc43)c2c1
InChIInChI=1S/C42H55N7/c1-43-29-31-11-13-33-25-34-14-12-32(30-44-2)24-40(34)48(39(33)23-31)21-9-7-8-19-45-20-10-22-49-41-27-37(46(3)4)17-15-35(41)26-36-16-18-38(47(5)6)28-42(36)49/h11-18,23-28,43-45H,7-10,19-22,29-30H2,1-6H3/q+2
InChIKeyNUXMXZKDTHZCDB-UHFFFAOYSA-N
MW657.95 g/mol
LogP6.30
Rot. Bonds16

About 10-[3-[5-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]pentylamino]propyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine

10-[3-[5-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]pentylamino]propyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine (PubChem CID 158885810) has the molecular formula C42H55N7+2 and a molecular weight of 657.95 g/mol. Its IUPAC name is 10-[3-[5-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]pentylamino]propyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine.

Molecular Properties

Compound Name10-[3-[5-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]pentylamino]propyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine
PubChem CID158885810
Molecular FormulaC42H55N7+2
Molecular Weight657.95 g/mol
Exact Mass657.45
IUPAC Name10-[3-[5-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]pentylamino]propyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine
SMILESCNCc1ccc2cc3ccc(CNC)cc3[n+](CCCCCNCCC[n+]3c4cc(N(C)C)ccc4cc4ccc(N(C)C)cc43)c2c1
InChIInChI=1S/C42H55N7/c1-43-29-31-11-13-33-25-34-14-12-32(30-44-2)24-40(34)48(39(33)23-31)21-9-7-8-19-45-20-10-22-49-41-27-37(46(3)4)17-15-35(41)26-36-16-18-38(47(5)6)28-42(36)49/h11-18,23-28,43-45H,7-10,19-22,29-30H2,1-6H3/q+2
InChIKeyNUXMXZKDTHZCDB-UHFFFAOYSA-N
XLogP6.30
TPSA50.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.95
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 10-[3-[5-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]pentylamino]propyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[3-[5-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]pentylamino]propyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine?
The IUPAC name of 10-[3-[5-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]pentylamino]propyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine (CID 158885810) is 10-[3-[5-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]pentylamino]propyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine.
What is the SMILES notation for 10-[3-[5-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]pentylamino]propyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine?
The canonical SMILES for 10-[3-[5-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]pentylamino]propyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine is CNCc1ccc2cc3ccc(CNC)cc3[n+](CCCCCNCCC[n+]3c4cc(N(C)C)ccc4cc4ccc(N(C)C)cc43)c2c1.
What is the InChIKey of 10-[3-[5-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]pentylamino]propyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine?
The InChIKey is NUXMXZKDTHZCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55N7/c1-43-29-31-11-13-33-25-34-14-12-32(30-44-2)24-40(34)48(39(33)23-31)21-9-7-8-19-45-20-10-22-49-41-27-37(46(3)4)17-15-35(41)26-36-16-18-38(47(5)6)28-42(36)49/h11-18,23-28,43-45H,7-10,19-22,29-30H2,1-6H3/q+2.
What are the key properties of 10-[3-[5-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]pentylamino]propyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine?
10-[3-[5-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]pentylamino]propyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine has a molecular weight of 657.95 g/mol, XLogP of 6.30, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[5-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]pentylamino]propyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine is sourced from PubChem (CID 158885810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).