2,5-bis[6-[ethyl-[(2-nitrophenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione

C36H50N6O6 — CID 10100903

IUPAC2,5-bis[6-[ethyl-[(2-nitrophenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccc2[N+](=O)[O-])=CC1=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C36H50N6O6/c1-3-39(27-29-17-9-11-19-33(29)41(45)46)23-15-7-5-13-21-37-31-25-36(44)32(26-35(31)43)38-22-14-6-8-16-24-40(4-2)28-30-18-10-12-20-34(30)42(47)48/h9-12,17-20,25-26,37-38H,3-8,13-16,21-24,27-28H2,1-2H3
InChIKeyYKPZRVJZMVTFRH-UHFFFAOYSA-N
MW662.83 g/mol
LogP6.07
Rot. Bonds24

About 2,5-bis[6-[ethyl-[(2-nitrophenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione

2,5-bis[6-[ethyl-[(2-nitrophenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 10100903) has the molecular formula C36H50N6O6 and a molecular weight of 662.83 g/mol. Its IUPAC name is 2,5-bis[6-[ethyl-[(2-nitrophenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis[6-[ethyl-[(2-nitrophenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
PubChem CID10100903
Molecular FormulaC36H50N6O6
Molecular Weight662.83 g/mol
Exact Mass662.38
IUPAC Name2,5-bis[6-[ethyl-[(2-nitrophenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
SMILESCCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccc2[N+](=O)[O-])=CC1=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C36H50N6O6/c1-3-39(27-29-17-9-11-19-33(29)41(45)46)23-15-7-5-13-21-37-31-25-36(44)32(26-35(31)43)38-22-14-6-8-16-24-40(4-2)28-30-18-10-12-20-34(30)42(47)48/h9-12,17-20,25-26,37-38H,3-8,13-16,21-24,27-28H2,1-2H3
InChIKeyYKPZRVJZMVTFRH-UHFFFAOYSA-N
XLogP6.07
TPSA150.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.83
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[6-[ethyl-[(2-nitrophenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis[6-[ethyl-[(2-nitrophenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione (CID 10100903) is 2,5-bis[6-[ethyl-[(2-nitrophenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis[6-[ethyl-[(2-nitrophenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis[6-[ethyl-[(2-nitrophenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione is CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccc2[N+](=O)[O-])=CC1=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2,5-bis[6-[ethyl-[(2-nitrophenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is YKPZRVJZMVTFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N6O6/c1-3-39(27-29-17-9-11-19-33(29)41(45)46)23-15-7-5-13-21-37-31-25-36(44)32(26-35(31)43)38-22-14-6-8-16-24-40(4-2)28-30-18-10-12-20-34(30)42(47)48/h9-12,17-20,25-26,37-38H,3-8,13-16,21-24,27-28H2,1-2H3.
What are the key properties of 2,5-bis[6-[ethyl-[(2-nitrophenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione?
2,5-bis[6-[ethyl-[(2-nitrophenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 662.83 g/mol, XLogP of 6.07, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[6-[ethyl-[(2-nitrophenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10100903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).