N,N-dimethyl-9-phenylnonan-1-amine;2-phenylethenesulfonic acid

C25H37NO3S — CID 173333887

IUPACN,N-dimethyl-9-phenylnonan-1-amine;2-phenylethenesulfonic acid
SMILESCN(C)CCCCCCCCCc1ccccc1.O=S(=O)(O)C=Cc1ccccc1
InChIInChI=1S/C17H29N.C8H8O3S/c1-18(2)16-12-7-5-3-4-6-9-13-17-14-10-8-11-15-17;9-12(10,11)7-6-8-4-2-1-3-5-8/h8,10-11,14-15H,3-7,9,12-13,16H2,1-2H3;1-7H,(H,9,10,11)
InChIKeyCWADHCVBLDPPBO-UHFFFAOYSA-N
MW431.64 g/mol
LogP6.07
Rot. Bonds12

About N,N-dimethyl-9-phenylnonan-1-amine;2-phenylethenesulfonic acid

N,N-dimethyl-9-phenylnonan-1-amine;2-phenylethenesulfonic acid (PubChem CID 173333887) has the molecular formula C25H37NO3S and a molecular weight of 431.64 g/mol. Its IUPAC name is N,N-dimethyl-9-phenylnonan-1-amine;2-phenylethenesulfonic acid.

Molecular Properties

Compound NameN,N-dimethyl-9-phenylnonan-1-amine;2-phenylethenesulfonic acid
PubChem CID173333887
Molecular FormulaC25H37NO3S
Molecular Weight431.64 g/mol
Exact Mass431.25
IUPAC NameN,N-dimethyl-9-phenylnonan-1-amine;2-phenylethenesulfonic acid
SMILESCN(C)CCCCCCCCCc1ccccc1.O=S(=O)(O)C=Cc1ccccc1
InChIInChI=1S/C17H29N.C8H8O3S/c1-18(2)16-12-7-5-3-4-6-9-13-17-14-10-8-11-15-17;9-12(10,11)7-6-8-4-2-1-3-5-8/h8,10-11,14-15H,3-7,9,12-13,16H2,1-2H3;1-7H,(H,9,10,11)
InChIKeyCWADHCVBLDPPBO-UHFFFAOYSA-N
XLogP6.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.64
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 173450545
N,N-dimethyl-9-phenylnonan-1-amine;hydrochloride
CID 173027256
N,N-dimethyl-7-phenylheptan-1-amine;hydrate
CID 173447731
N,N-dimethyl-3-[4-[(E)-2-phenylethenyl]phenyl]propan-1-amine
CID 170865314
N,N-dimethyl-13-phenyltridecan-1-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 171929637
CID 161089433
CID 161089433
11-phenylundec-1-ene-1-sulfonic acid
CID 54264801
CID 159387083
CID 159387083
hydride;2-phenylethenesulfonic acid;rubidium(1+)
CID 173085855
N,N-diethyl-14-phenyltetradecan-1-amine;N,N-dimethyl-14-phenyltetradecan-1-amine;dihydrate
CID 173448155
5-phenylpent-1-ene-1-sulfonic acid
CID 54140534
N-methyl-N-(5-phenylpentyl)benzenesulfonamide
CID 22024838

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-9-phenylnonan-1-amine;2-phenylethenesulfonic acid?
The IUPAC name of N,N-dimethyl-9-phenylnonan-1-amine;2-phenylethenesulfonic acid (CID 173333887) is N,N-dimethyl-9-phenylnonan-1-amine;2-phenylethenesulfonic acid.
What is the SMILES notation for N,N-dimethyl-9-phenylnonan-1-amine;2-phenylethenesulfonic acid?
The canonical SMILES for N,N-dimethyl-9-phenylnonan-1-amine;2-phenylethenesulfonic acid is CN(C)CCCCCCCCCc1ccccc1.O=S(=O)(O)C=Cc1ccccc1.
What is the InChIKey of N,N-dimethyl-9-phenylnonan-1-amine;2-phenylethenesulfonic acid?
The InChIKey is CWADHCVBLDPPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N.C8H8O3S/c1-18(2)16-12-7-5-3-4-6-9-13-17-14-10-8-11-15-17;9-12(10,11)7-6-8-4-2-1-3-5-8/h8,10-11,14-15H,3-7,9,12-13,16H2,1-2H3;1-7H,(H,9,10,11).
What are the key properties of N,N-dimethyl-9-phenylnonan-1-amine;2-phenylethenesulfonic acid?
N,N-dimethyl-9-phenylnonan-1-amine;2-phenylethenesulfonic acid has a molecular weight of 431.64 g/mol, XLogP of 6.07, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-9-phenylnonan-1-amine;2-phenylethenesulfonic acid is sourced from PubChem (CID 173333887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).