N-heptyl-N-[4-[4-[heptyl(nitroso)amino]-3-nitrophenyl]sulfonyl-2-nitrophenyl]nitrous amide

C26H36N6O8S — CID 54589471

IUPACN-heptyl-N-[4-[4-[heptyl(nitroso)amino]-3-nitrophenyl]sulfonyl-2-nitrophenyl]nitrous amide
SMILESCCCCCCCN(N=O)c1ccc(S(=O)(=O)c2ccc(N(CCCCCCC)N=O)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H36N6O8S/c1-3-5-7-9-11-17-29(27-33)23-15-13-21(19-25(23)31(35)36)41(39,40)22-14-16-24(26(20-22)32(37)38)30(28-34)18-12-10-8-6-4-2/h13-16,19-20H,3-12,17-18H2,1-2H3
InChIKeyKOXVRILRQVJJTD-UHFFFAOYSA-N
MW592.68 g/mol
LogP7.25
Rot. Bonds20

About N-heptyl-N-[4-[4-[heptyl(nitroso)amino]-3-nitrophenyl]sulfonyl-2-nitrophenyl]nitrous amide

N-heptyl-N-[4-[4-[heptyl(nitroso)amino]-3-nitrophenyl]sulfonyl-2-nitrophenyl]nitrous amide (PubChem CID 54589471) has the molecular formula C26H36N6O8S and a molecular weight of 592.68 g/mol. Its IUPAC name is N-heptyl-N-[4-[4-[heptyl(nitroso)amino]-3-nitrophenyl]sulfonyl-2-nitrophenyl]nitrous amide.

Molecular Properties

Compound NameN-heptyl-N-[4-[4-[heptyl(nitroso)amino]-3-nitrophenyl]sulfonyl-2-nitrophenyl]nitrous amide
PubChem CID54589471
Molecular FormulaC26H36N6O8S
Molecular Weight592.68 g/mol
Exact Mass592.23
IUPAC NameN-heptyl-N-[4-[4-[heptyl(nitroso)amino]-3-nitrophenyl]sulfonyl-2-nitrophenyl]nitrous amide
SMILESCCCCCCCN(N=O)c1ccc(S(=O)(=O)c2ccc(N(CCCCCCC)N=O)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H36N6O8S/c1-3-5-7-9-11-17-29(27-33)23-15-13-21(19-25(23)31(35)36)41(39,40)22-14-16-24(26(20-22)32(37)38)30(28-34)18-12-10-8-6-4-2/h13-16,19-20H,3-12,17-18H2,1-2H3
InChIKeyKOXVRILRQVJJTD-UHFFFAOYSA-N
XLogP7.25
TPSA185.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.68
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 21419479
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CID 15758071
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Frequently Asked Questions

What is the IUPAC name of N-heptyl-N-[4-[4-[heptyl(nitroso)amino]-3-nitrophenyl]sulfonyl-2-nitrophenyl]nitrous amide?
The IUPAC name of N-heptyl-N-[4-[4-[heptyl(nitroso)amino]-3-nitrophenyl]sulfonyl-2-nitrophenyl]nitrous amide (CID 54589471) is N-heptyl-N-[4-[4-[heptyl(nitroso)amino]-3-nitrophenyl]sulfonyl-2-nitrophenyl]nitrous amide.
What is the SMILES notation for N-heptyl-N-[4-[4-[heptyl(nitroso)amino]-3-nitrophenyl]sulfonyl-2-nitrophenyl]nitrous amide?
The canonical SMILES for N-heptyl-N-[4-[4-[heptyl(nitroso)amino]-3-nitrophenyl]sulfonyl-2-nitrophenyl]nitrous amide is CCCCCCCN(N=O)c1ccc(S(=O)(=O)c2ccc(N(CCCCCCC)N=O)c([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of N-heptyl-N-[4-[4-[heptyl(nitroso)amino]-3-nitrophenyl]sulfonyl-2-nitrophenyl]nitrous amide?
The InChIKey is KOXVRILRQVJJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O8S/c1-3-5-7-9-11-17-29(27-33)23-15-13-21(19-25(23)31(35)36)41(39,40)22-14-16-24(26(20-22)32(37)38)30(28-34)18-12-10-8-6-4-2/h13-16,19-20H,3-12,17-18H2,1-2H3.
What are the key properties of N-heptyl-N-[4-[4-[heptyl(nitroso)amino]-3-nitrophenyl]sulfonyl-2-nitrophenyl]nitrous amide?
N-heptyl-N-[4-[4-[heptyl(nitroso)amino]-3-nitrophenyl]sulfonyl-2-nitrophenyl]nitrous amide has a molecular weight of 592.68 g/mol, XLogP of 7.25, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-N-[4-[4-[heptyl(nitroso)amino]-3-nitrophenyl]sulfonyl-2-nitrophenyl]nitrous amide is sourced from PubChem (CID 54589471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).