N'-(9-ethylcarbazol-3-yl)-N-[[3-[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]propane-1,3-diamine;oxalic acid

C46H52N6O8 — CID 170909065

IUPACN'-(9-ethylcarbazol-3-yl)-N-[[3-[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]propane-1,3-diamine;oxalic acid
SMILESCCn1c2ccccc2c2cc(NCCCNCc3cccc(CNCCCNc4ccc5c(c4)c4ccccc4n5CC)c3)ccc21.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C42H48N6.2C2H2O4/c1-3-47-39-16-7-5-14-35(39)37-27-33(18-20-41(37)47)45-24-10-22-43-29-31-12-9-13-32(26-31)30-44-23-11-25-46-34-19-21-42-38(28-34)36-15-6-8-17-40(36)48(42)4-2;2*3-1(4)2(5)6/h5-9,12-21,26-28,43-46H,3-4,10-11,22-25,29-30H2,1-2H3;2*(H,3,4)(H,5,6)
InChIKeyCSDHHHAPACEQHQ-UHFFFAOYSA-N
MW816.96 g/mol
LogP7.44
Rot. Bonds16

About N'-(9-ethylcarbazol-3-yl)-N-[[3-[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]propane-1,3-diamine;oxalic acid

N'-(9-ethylcarbazol-3-yl)-N-[[3-[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]propane-1,3-diamine;oxalic acid (PubChem CID 170909065) has the molecular formula C46H52N6O8 and a molecular weight of 816.96 g/mol. Its IUPAC name is N'-(9-ethylcarbazol-3-yl)-N-[[3-[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]propane-1,3-diamine;oxalic acid.

Molecular Properties

Compound NameN'-(9-ethylcarbazol-3-yl)-N-[[3-[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]propane-1,3-diamine;oxalic acid
PubChem CID170909065
Molecular FormulaC46H52N6O8
Molecular Weight816.96 g/mol
Exact Mass816.38
IUPAC NameN'-(9-ethylcarbazol-3-yl)-N-[[3-[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]propane-1,3-diamine;oxalic acid
SMILESCCn1c2ccccc2c2cc(NCCCNCc3cccc(CNCCCNc4ccc5c(c4)c4ccccc4n5CC)c3)ccc21.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C42H48N6.2C2H2O4/c1-3-47-39-16-7-5-14-35(39)37-27-33(18-20-41(37)47)45-24-10-22-43-29-31-12-9-13-32(26-31)30-44-23-11-25-46-34-19-21-42-38(28-34)36-15-6-8-17-40(36)48(42)4-2;2*3-1(4)2(5)6/h5-9,12-21,26-28,43-46H,3-4,10-11,22-25,29-30H2,1-2H3;2*(H,3,4)(H,5,6)
InChIKeyCSDHHHAPACEQHQ-UHFFFAOYSA-N
XLogP7.44
TPSA207.18 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.96
LogP ≤ 57.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(9-ethylcarbazol-3-yl)-N-[[3-[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]propane-1,3-diamine;oxalic acid?
The IUPAC name of N'-(9-ethylcarbazol-3-yl)-N-[[3-[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]propane-1,3-diamine;oxalic acid (CID 170909065) is N'-(9-ethylcarbazol-3-yl)-N-[[3-[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]propane-1,3-diamine;oxalic acid.
What is the SMILES notation for N'-(9-ethylcarbazol-3-yl)-N-[[3-[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]propane-1,3-diamine;oxalic acid?
The canonical SMILES for N'-(9-ethylcarbazol-3-yl)-N-[[3-[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]propane-1,3-diamine;oxalic acid is CCn1c2ccccc2c2cc(NCCCNCc3cccc(CNCCCNc4ccc5c(c4)c4ccccc4n5CC)c3)ccc21.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of N'-(9-ethylcarbazol-3-yl)-N-[[3-[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]propane-1,3-diamine;oxalic acid?
The InChIKey is CSDHHHAPACEQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N6.2C2H2O4/c1-3-47-39-16-7-5-14-35(39)37-27-33(18-20-41(37)47)45-24-10-22-43-29-31-12-9-13-32(26-31)30-44-23-11-25-46-34-19-21-42-38(28-34)36-15-6-8-17-40(36)48(42)4-2;2*3-1(4)2(5)6/h5-9,12-21,26-28,43-46H,3-4,10-11,22-25,29-30H2,1-2H3;2*(H,3,4)(H,5,6).
What are the key properties of N'-(9-ethylcarbazol-3-yl)-N-[[3-[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]propane-1,3-diamine;oxalic acid?
N'-(9-ethylcarbazol-3-yl)-N-[[3-[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]propane-1,3-diamine;oxalic acid has a molecular weight of 816.96 g/mol, XLogP of 7.44, 16 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(9-ethylcarbazol-3-yl)-N-[[3-[[3-[(9-ethylcarbazol-3-yl)amino]propylamino]methyl]phenyl]methyl]propane-1,3-diamine;oxalic acid is sourced from PubChem (CID 170909065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).