3,7-diaminoheptane-1-sulfonic acid

C7H18N2O3S — CID 175135376

IUPAC3,7-diaminoheptane-1-sulfonic acid
SMILESNCCCCC(N)CCS(=O)(=O)O
InChIInChI=1S/C7H18N2O3S/c8-5-2-1-3-7(9)4-6-13(10,11)12/h7H,1-6,8-9H2,(H,10,11,12)
InChIKeyDNROFRMNUCBYJL-UHFFFAOYSA-N
MW210.30 g/mol
LogP-0.28
Rot. Bonds7

About 3,7-diaminoheptane-1-sulfonic acid

3,7-diaminoheptane-1-sulfonic acid (PubChem CID 175135376) has the molecular formula C7H18N2O3S and a molecular weight of 210.30 g/mol. Its IUPAC name is 3,7-diaminoheptane-1-sulfonic acid.

Molecular Properties

Compound Name3,7-diaminoheptane-1-sulfonic acid
PubChem CID175135376
Molecular FormulaC7H18N2O3S
Molecular Weight210.30 g/mol
Exact Mass210.10
IUPAC Name3,7-diaminoheptane-1-sulfonic acid
SMILESNCCCCC(N)CCS(=O)(=O)O
InChIInChI=1S/C7H18N2O3S/c8-5-2-1-3-7(9)4-6-13(10,11)12/h7H,1-6,8-9H2,(H,10,11,12)
InChIKeyDNROFRMNUCBYJL-UHFFFAOYSA-N
XLogP-0.28
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3,5-diaminopentane-1-sulfonic acid
CID 87163288
3-amino-6-hydroxyhexane-1-sulfonic acid
CID 54526006
pentacosane-1,13,25-triamine
CID 174653759
6-methylheptan-1-amine;8-methylnonane-1-sulfonic acid
CID 175529439
octane-1,4,8-triamine
CID 18544198
13-aminotridecane-2-sulfonic acid
CID 142636781
sodium;4-aminobutane-1-sulfonic acid;hydride
CID 173095969
(3S)-3-amino-4-[[(2S)-2-amino-4-sulfobutyl]disulfanyl]butane-1-sulfonic acid
CID 24851355
bis((2S)-2,6-diaminohexanoic acid);2-(2-sulfoethyldisulfanyl)ethanesulfonic acid
CID 11592269
3-(17-aminoheptadecylamino)propane-1-sulfonic acid
CID 88797991
4-(17-aminoheptadecylamino)butane-1-sulfonic acid
CID 21316228
4,9-diaminononanoic acid
CID 88791042

Frequently Asked Questions

What is the IUPAC name of 3,7-diaminoheptane-1-sulfonic acid?
The IUPAC name of 3,7-diaminoheptane-1-sulfonic acid (CID 175135376) is 3,7-diaminoheptane-1-sulfonic acid.
What is the SMILES notation for 3,7-diaminoheptane-1-sulfonic acid?
The canonical SMILES for 3,7-diaminoheptane-1-sulfonic acid is NCCCCC(N)CCS(=O)(=O)O.
What is the InChIKey of 3,7-diaminoheptane-1-sulfonic acid?
The InChIKey is DNROFRMNUCBYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2O3S/c8-5-2-1-3-7(9)4-6-13(10,11)12/h7H,1-6,8-9H2,(H,10,11,12).
What are the key properties of 3,7-diaminoheptane-1-sulfonic acid?
3,7-diaminoheptane-1-sulfonic acid has a molecular weight of 210.30 g/mol, XLogP of -0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diaminoheptane-1-sulfonic acid is sourced from PubChem (CID 175135376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).