bis(N-methyl-N-(4-phenylbutyl)nonan-1-amine);oxalic acid

C42H72N2O4 — CID 173427638

IUPACbis(N-methyl-N-(4-phenylbutyl)nonan-1-amine);oxalic acid
SMILESCCCCCCCCCN(C)CCCCc1ccccc1.CCCCCCCCCN(C)CCCCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/2C20H35N.C2H2O4/c2*1-3-4-5-6-7-8-13-18-21(2)19-14-12-17-20-15-10-9-11-16-20;3-1(4)2(5)6/h2*9-11,15-16H,3-8,12-14,17-19H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyDQUZQPLTXCHZQO-UHFFFAOYSA-N
MW669.05 g/mol
LogP10.54
Rot. Bonds26

About bis(N-methyl-N-(4-phenylbutyl)nonan-1-amine);oxalic acid

bis(N-methyl-N-(4-phenylbutyl)nonan-1-amine);oxalic acid (PubChem CID 173427638) has the molecular formula C42H72N2O4 and a molecular weight of 669.05 g/mol. Its IUPAC name is bis(N-methyl-N-(4-phenylbutyl)nonan-1-amine);oxalic acid.

Molecular Properties

Compound Namebis(N-methyl-N-(4-phenylbutyl)nonan-1-amine);oxalic acid
PubChem CID173427638
Molecular FormulaC42H72N2O4
Molecular Weight669.05 g/mol
Exact Mass668.55
IUPAC Namebis(N-methyl-N-(4-phenylbutyl)nonan-1-amine);oxalic acid
SMILESCCCCCCCCCN(C)CCCCc1ccccc1.CCCCCCCCCN(C)CCCCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/2C20H35N.C2H2O4/c2*1-3-4-5-6-7-8-13-18-21(2)19-14-12-17-20-15-10-9-11-16-20;3-1(4)2(5)6/h2*9-11,15-16H,3-8,12-14,17-19H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyDQUZQPLTXCHZQO-UHFFFAOYSA-N
XLogP10.54
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.05
LogP ≤ 510.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-(3-phenylpropyl)decan-1-amine;hydrochloride
CID 174059369
N-methyl-N-[4-(4-nitrophenyl)butyl]heptan-1-amine;oxalic acid
CID 173432906
carbonic acid;pentylbenzene
CID 157127683
hexylbenzene;hydrogen peroxide
CID 90001206
N-octyl-N-(5-phenylpentyl)octan-1-amine
CID 175488392
N,N-dihexyl-12-phenyldodecan-1-amine
CID 158185325
octacosylbenzene
CID 14228596
octylbenzene
CID 16607
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
N,N-dihexyl-3-phenylpropanamide
CID 532921

Frequently Asked Questions

What is the IUPAC name of bis(N-methyl-N-(4-phenylbutyl)nonan-1-amine);oxalic acid?
The IUPAC name of bis(N-methyl-N-(4-phenylbutyl)nonan-1-amine);oxalic acid (CID 173427638) is bis(N-methyl-N-(4-phenylbutyl)nonan-1-amine);oxalic acid.
What is the SMILES notation for bis(N-methyl-N-(4-phenylbutyl)nonan-1-amine);oxalic acid?
The canonical SMILES for bis(N-methyl-N-(4-phenylbutyl)nonan-1-amine);oxalic acid is CCCCCCCCCN(C)CCCCc1ccccc1.CCCCCCCCCN(C)CCCCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of bis(N-methyl-N-(4-phenylbutyl)nonan-1-amine);oxalic acid?
The InChIKey is DQUZQPLTXCHZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H35N.C2H2O4/c2*1-3-4-5-6-7-8-13-18-21(2)19-14-12-17-20-15-10-9-11-16-20;3-1(4)2(5)6/h2*9-11,15-16H,3-8,12-14,17-19H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of bis(N-methyl-N-(4-phenylbutyl)nonan-1-amine);oxalic acid?
bis(N-methyl-N-(4-phenylbutyl)nonan-1-amine);oxalic acid has a molecular weight of 669.05 g/mol, XLogP of 10.54, 26 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-methyl-N-(4-phenylbutyl)nonan-1-amine);oxalic acid is sourced from PubChem (CID 173427638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).