1-N,1-N-diethyl-4-N-(9-hydroperoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)pentane-1,4-diamine;hydrate

C25H34N4O3 — CID 90475800

IUPAC1-N,1-N-diethyl-4-N-(9-hydroperoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)pentane-1,4-diamine;hydrate
SMILESCCN(CC)CCCC(C)Nc1nccc2c(C)c3[nH]c4ccc(OO)cc4c3cc12.O
InChIInChI=1S/C25H32N4O2.H2O/c1-5-29(6-2)13-7-8-16(3)27-25-22-15-21-20-14-18(31-30)9-10-23(20)28-24(21)17(4)19(22)11-12-26-25;/h9-12,14-16,28,30H,5-8,13H2,1-4H3,(H,26,27);1H2
InChIKeyULFHFMZYYXFXSL-UHFFFAOYSA-N
MW438.57 g/mol
LogP5.13
Rot. Bonds9

About 1-N,1-N-diethyl-4-N-(9-hydroperoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)pentane-1,4-diamine;hydrate

1-N,1-N-diethyl-4-N-(9-hydroperoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)pentane-1,4-diamine;hydrate (PubChem CID 90475800) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-N,1-N-diethyl-4-N-(9-hydroperoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)pentane-1,4-diamine;hydrate.

Molecular Properties

Compound Name1-N,1-N-diethyl-4-N-(9-hydroperoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)pentane-1,4-diamine;hydrate
PubChem CID90475800
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name1-N,1-N-diethyl-4-N-(9-hydroperoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)pentane-1,4-diamine;hydrate
SMILESCCN(CC)CCCC(C)Nc1nccc2c(C)c3[nH]c4ccc(OO)cc4c3cc12.O
InChIInChI=1S/C25H32N4O2.H2O/c1-5-29(6-2)13-7-8-16(3)27-25-22-15-21-20-14-18(31-30)9-10-23(20)28-24(21)17(4)19(22)11-12-26-25;/h9-12,14-16,28,30H,5-8,13H2,1-4H3,(H,26,27);1H2
InChIKeyULFHFMZYYXFXSL-UHFFFAOYSA-N
XLogP5.13
TPSA104.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-diethyl-4-N-(9-hydroperoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)pentane-1,4-diamine;hydrate?
The IUPAC name of 1-N,1-N-diethyl-4-N-(9-hydroperoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)pentane-1,4-diamine;hydrate (CID 90475800) is 1-N,1-N-diethyl-4-N-(9-hydroperoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)pentane-1,4-diamine;hydrate.
What is the SMILES notation for 1-N,1-N-diethyl-4-N-(9-hydroperoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)pentane-1,4-diamine;hydrate?
The canonical SMILES for 1-N,1-N-diethyl-4-N-(9-hydroperoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)pentane-1,4-diamine;hydrate is CCN(CC)CCCC(C)Nc1nccc2c(C)c3[nH]c4ccc(OO)cc4c3cc12.O.
What is the InChIKey of 1-N,1-N-diethyl-4-N-(9-hydroperoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)pentane-1,4-diamine;hydrate?
The InChIKey is ULFHFMZYYXFXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2.H2O/c1-5-29(6-2)13-7-8-16(3)27-25-22-15-21-20-14-18(31-30)9-10-23(20)28-24(21)17(4)19(22)11-12-26-25;/h9-12,14-16,28,30H,5-8,13H2,1-4H3,(H,26,27);1H2.
What are the key properties of 1-N,1-N-diethyl-4-N-(9-hydroperoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)pentane-1,4-diamine;hydrate?
1-N,1-N-diethyl-4-N-(9-hydroperoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)pentane-1,4-diamine;hydrate has a molecular weight of 438.57 g/mol, XLogP of 5.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-diethyl-4-N-(9-hydroperoxy-5-methyl-6H-pyrido[4,3-b]carbazol-1-yl)pentane-1,4-diamine;hydrate is sourced from PubChem (CID 90475800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).