bis[3-[4-(dimethylamino)-2-nitroanilino]propyl]-ethyl-methylazanium

C25H40N7O4+ — CID 154351968

IUPACbis[3-[4-(dimethylamino)-2-nitroanilino]propyl]-ethyl-methylazanium
SMILESCC[N+](C)(CCCNc1ccc(N(C)C)cc1[N+](=O)[O-])CCCNc1ccc(N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C25H40N7O4/c1-7-32(6,16-8-14-26-22-12-10-20(28(2)3)18-24(22)30(33)34)17-9-15-27-23-13-11-21(29(4)5)19-25(23)31(35)36/h10-13,18-19,26-27H,7-9,14-17H2,1-6H3/q+1
InChIKeyLBGBHFFCCARVOV-UHFFFAOYSA-N
MW502.64 g/mol
LogP4.41
Rot. Bonds15

About bis[3-[4-(dimethylamino)-2-nitroanilino]propyl]-ethyl-methylazanium

bis[3-[4-(dimethylamino)-2-nitroanilino]propyl]-ethyl-methylazanium (PubChem CID 154351968) has the molecular formula C25H40N7O4+ and a molecular weight of 502.64 g/mol. Its IUPAC name is bis[3-[4-(dimethylamino)-2-nitroanilino]propyl]-ethyl-methylazanium.

Molecular Properties

Compound Namebis[3-[4-(dimethylamino)-2-nitroanilino]propyl]-ethyl-methylazanium
PubChem CID154351968
Molecular FormulaC25H40N7O4+
Molecular Weight502.64 g/mol
Exact Mass502.31
IUPAC Namebis[3-[4-(dimethylamino)-2-nitroanilino]propyl]-ethyl-methylazanium
SMILESCC[N+](C)(CCCNc1ccc(N(C)C)cc1[N+](=O)[O-])CCCNc1ccc(N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C25H40N7O4/c1-7-32(6,16-8-14-26-22-12-10-20(28(2)3)18-24(22)30(33)34)17-9-15-27-23-13-11-21(29(4)5)19-25(23)31(35)36/h10-13,18-19,26-27H,7-9,14-17H2,1-6H3/q+1
InChIKeyLBGBHFFCCARVOV-UHFFFAOYSA-N
XLogP4.41
TPSA116.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 71258719
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CID 90811507
N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 21209129
2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline
CID 635447
N',N'-diethyl-N-(4-fluoro-2-nitrophenyl)propane-1,3-diamine
CID 115569606
4-[[4-(dimethylamino)-2-nitrophenyl]disulfanyl]-N,N-dimethyl-3-nitroaniline
CID 158325529
4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82992510
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
N-(4-methylsulfanylbutyl)-2,4-dinitroaniline
CID 115637405
1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine
CID 86695970
N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine
CID 60893804
4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637372

Frequently Asked Questions

What is the IUPAC name of bis[3-[4-(dimethylamino)-2-nitroanilino]propyl]-ethyl-methylazanium?
The IUPAC name of bis[3-[4-(dimethylamino)-2-nitroanilino]propyl]-ethyl-methylazanium (CID 154351968) is bis[3-[4-(dimethylamino)-2-nitroanilino]propyl]-ethyl-methylazanium.
What is the SMILES notation for bis[3-[4-(dimethylamino)-2-nitroanilino]propyl]-ethyl-methylazanium?
The canonical SMILES for bis[3-[4-(dimethylamino)-2-nitroanilino]propyl]-ethyl-methylazanium is CC[N+](C)(CCCNc1ccc(N(C)C)cc1[N+](=O)[O-])CCCNc1ccc(N(C)C)cc1[N+](=O)[O-].
What is the InChIKey of bis[3-[4-(dimethylamino)-2-nitroanilino]propyl]-ethyl-methylazanium?
The InChIKey is LBGBHFFCCARVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N7O4/c1-7-32(6,16-8-14-26-22-12-10-20(28(2)3)18-24(22)30(33)34)17-9-15-27-23-13-11-21(29(4)5)19-25(23)31(35)36/h10-13,18-19,26-27H,7-9,14-17H2,1-6H3/q+1.
What are the key properties of bis[3-[4-(dimethylamino)-2-nitroanilino]propyl]-ethyl-methylazanium?
bis[3-[4-(dimethylamino)-2-nitroanilino]propyl]-ethyl-methylazanium has a molecular weight of 502.64 g/mol, XLogP of 4.41, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[4-(dimethylamino)-2-nitroanilino]propyl]-ethyl-methylazanium is sourced from PubChem (CID 154351968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).