N,N-dimethyldodecan-1-amine;3,5-dinitrobenzoic acid

C21H35N3O6 — CID 161304208

IUPACN,N-dimethyldodecan-1-amine;3,5-dinitrobenzoic acid
SMILESCCCCCCCCCCCCN(C)C.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H31N.C7H4N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h4-14H2,1-3H3;1-3H,(H,10,11)
InChIKeyVIAIWZKEDSVBNN-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.67
Rot. Bonds14

About N,N-dimethyldodecan-1-amine;3,5-dinitrobenzoic acid

N,N-dimethyldodecan-1-amine;3,5-dinitrobenzoic acid (PubChem CID 161304208) has the molecular formula C21H35N3O6 and a molecular weight of 425.53 g/mol. Its IUPAC name is N,N-dimethyldodecan-1-amine;3,5-dinitrobenzoic acid.

Molecular Properties

Compound NameN,N-dimethyldodecan-1-amine;3,5-dinitrobenzoic acid
PubChem CID161304208
Molecular FormulaC21H35N3O6
Molecular Weight425.53 g/mol
Exact Mass425.25
IUPAC NameN,N-dimethyldodecan-1-amine;3,5-dinitrobenzoic acid
SMILESCCCCCCCCCCCCN(C)C.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H31N.C7H4N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h4-14H2,1-3H3;1-3H,(H,10,11)
InChIKeyVIAIWZKEDSVBNN-UHFFFAOYSA-N
XLogP5.67
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

benzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride
CID 175115715
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
carbonic acid;N,N-dimethyldecan-1-amine
CID 174565539
3-chloro-2-[methyl(pentyl)amino]-5-nitrobenzoic acid
CID 107190054
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
N,N-dimethylhexan-1-amine;1,2-diphenylethane-1,2-dione
CID 69012000
CID 87839414
CID 87839414
4-[2-(dimethylamino)ethyl]-3,5-dinitrobenzoic acid
CID 15142602
3-nitrobenzoic acid;non-1-ene
CID 67066663
3-(dipropylcarbamoyl)-5-nitrobenzoic acid;methyl 3-(dipropylcarbamoyl)-5-nitrobenzoate
CID 87793429
N-hexadecyl-N-(hydroxymethyl)-3-nitrobenzamide
CID 57236294

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyldodecan-1-amine;3,5-dinitrobenzoic acid?
The IUPAC name of N,N-dimethyldodecan-1-amine;3,5-dinitrobenzoic acid (CID 161304208) is N,N-dimethyldodecan-1-amine;3,5-dinitrobenzoic acid.
What is the SMILES notation for N,N-dimethyldodecan-1-amine;3,5-dinitrobenzoic acid?
The canonical SMILES for N,N-dimethyldodecan-1-amine;3,5-dinitrobenzoic acid is CCCCCCCCCCCCN(C)C.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N,N-dimethyldodecan-1-amine;3,5-dinitrobenzoic acid?
The InChIKey is VIAIWZKEDSVBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N.C7H4N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h4-14H2,1-3H3;1-3H,(H,10,11).
What are the key properties of N,N-dimethyldodecan-1-amine;3,5-dinitrobenzoic acid?
N,N-dimethyldodecan-1-amine;3,5-dinitrobenzoic acid has a molecular weight of 425.53 g/mol, XLogP of 5.67, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyldodecan-1-amine;3,5-dinitrobenzoic acid is sourced from PubChem (CID 161304208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).