6-methylheptan-1-amine;8-methylnonane-1-sulfonic acid

C18H41NO3S — CID 175529439

IUPAC6-methylheptan-1-amine;8-methylnonane-1-sulfonic acid
SMILESCC(C)CCCCCCCS(=O)(=O)O.CC(C)CCCCCN
InChIInChI=1S/C10H22O3S.C8H19N/c1-10(2)8-6-4-3-5-7-9-14(11,12)13;1-8(2)6-4-3-5-7-9/h10H,3-9H2,1-2H3,(H,11,12,13);8H,3-7,9H2,1-2H3
InChIKeyMKAZGQKEQZPATA-UHFFFAOYSA-N
MW351.60 g/mol
LogP5.03
Rot. Bonds13

About 6-methylheptan-1-amine;8-methylnonane-1-sulfonic acid

6-methylheptan-1-amine;8-methylnonane-1-sulfonic acid (PubChem CID 175529439) has the molecular formula C18H41NO3S and a molecular weight of 351.60 g/mol. Its IUPAC name is 6-methylheptan-1-amine;8-methylnonane-1-sulfonic acid.

Molecular Properties

Compound Name6-methylheptan-1-amine;8-methylnonane-1-sulfonic acid
PubChem CID175529439
Molecular FormulaC18H41NO3S
Molecular Weight351.60 g/mol
Exact Mass351.28
IUPAC Name6-methylheptan-1-amine;8-methylnonane-1-sulfonic acid
SMILESCC(C)CCCCCCCS(=O)(=O)O.CC(C)CCCCCN
InChIInChI=1S/C10H22O3S.C8H19N/c1-10(2)8-6-4-3-5-7-9-14(11,12)13;1-8(2)6-4-3-5-7-9/h10H,3-9H2,1-2H3,(H,11,12,13);8H,3-7,9H2,1-2H3
InChIKeyMKAZGQKEQZPATA-UHFFFAOYSA-N
XLogP5.03
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.60
LogP ≤ 55.03
H-Bond Donors ≤ 52
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

16-methylheptadecane-1-sulfonic acid
CID 19380804
36-methylheptatriacontan-1-amine
CID 134324173
4-aminobutane-1-sulfonic acid;butane
CID 172845680
sodium;4-aminobutane-1-sulfonic acid;hydride
CID 173095969
18-methylnonadecan-1-amine;hydrochloride
CID 173047380
3,7-diaminoheptane-1-sulfonic acid
CID 175135376
5-(3-methylbutylsulfonyl)pentan-1-amine
CID 107767380
13-aminotridecane-2-sulfonic acid
CID 142636781
4-(17-aminoheptadecylamino)butane-1-sulfonic acid
CID 21316228
octane-1,8-disulfonic acid
CID 18172926
2-(10-methylundecanoyloxy)ethanesulfonic acid
CID 160680621
3-(17-aminoheptadecylamino)propane-1-sulfonic acid
CID 88797991

Frequently Asked Questions

What is the IUPAC name of 6-methylheptan-1-amine;8-methylnonane-1-sulfonic acid?
The IUPAC name of 6-methylheptan-1-amine;8-methylnonane-1-sulfonic acid (CID 175529439) is 6-methylheptan-1-amine;8-methylnonane-1-sulfonic acid.
What is the SMILES notation for 6-methylheptan-1-amine;8-methylnonane-1-sulfonic acid?
The canonical SMILES for 6-methylheptan-1-amine;8-methylnonane-1-sulfonic acid is CC(C)CCCCCCCS(=O)(=O)O.CC(C)CCCCCN.
What is the InChIKey of 6-methylheptan-1-amine;8-methylnonane-1-sulfonic acid?
The InChIKey is MKAZGQKEQZPATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O3S.C8H19N/c1-10(2)8-6-4-3-5-7-9-14(11,12)13;1-8(2)6-4-3-5-7-9/h10H,3-9H2,1-2H3,(H,11,12,13);8H,3-7,9H2,1-2H3.
What are the key properties of 6-methylheptan-1-amine;8-methylnonane-1-sulfonic acid?
6-methylheptan-1-amine;8-methylnonane-1-sulfonic acid has a molecular weight of 351.60 g/mol, XLogP of 5.03, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptan-1-amine;8-methylnonane-1-sulfonic acid is sourced from PubChem (CID 175529439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).