2-(hepta-1,6-dien-4-ylamino)ethanesulfonic acid;hydrochloride

C9H18ClNO3S — CID 126616060

IUPAC2-(hepta-1,6-dien-4-ylamino)ethanesulfonic acid;hydrochloride
SMILESC=CCC(CC=C)NCCS(=O)(=O)O.Cl
InChIInChI=1S/C9H17NO3S.ClH/c1-3-5-9(6-4-2)10-7-8-14(11,12)13;/h3-4,9-10H,1-2,5-8H2,(H,11,12,13);1H
InChIKeyCHUXKMSKNCZOJP-UHFFFAOYSA-N
MW255.77 g/mol
LogP1.41
Rot. Bonds8

About 2-(hepta-1,6-dien-4-ylamino)ethanesulfonic acid;hydrochloride

2-(hepta-1,6-dien-4-ylamino)ethanesulfonic acid;hydrochloride (PubChem CID 126616060) has the molecular formula C9H18ClNO3S and a molecular weight of 255.77 g/mol. Its IUPAC name is 2-(hepta-1,6-dien-4-ylamino)ethanesulfonic acid;hydrochloride.

Molecular Properties

Compound Name2-(hepta-1,6-dien-4-ylamino)ethanesulfonic acid;hydrochloride
PubChem CID126616060
Molecular FormulaC9H18ClNO3S
Molecular Weight255.77 g/mol
Exact Mass255.07
IUPAC Name2-(hepta-1,6-dien-4-ylamino)ethanesulfonic acid;hydrochloride
SMILESC=CCC(CC=C)NCCS(=O)(=O)O.Cl
InChIInChI=1S/C9H17NO3S.ClH/c1-3-5-9(6-4-2)10-7-8-14(11,12)13;/h3-4,9-10H,1-2,5-8H2,(H,11,12,13);1H
InChIKeyCHUXKMSKNCZOJP-UHFFFAOYSA-N
XLogP1.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hepta-1,6-dien-4-ylamino)ethanesulfonic acid;hydrochloride?
The IUPAC name of 2-(hepta-1,6-dien-4-ylamino)ethanesulfonic acid;hydrochloride (CID 126616060) is 2-(hepta-1,6-dien-4-ylamino)ethanesulfonic acid;hydrochloride.
What is the SMILES notation for 2-(hepta-1,6-dien-4-ylamino)ethanesulfonic acid;hydrochloride?
The canonical SMILES for 2-(hepta-1,6-dien-4-ylamino)ethanesulfonic acid;hydrochloride is C=CCC(CC=C)NCCS(=O)(=O)O.Cl.
What is the InChIKey of 2-(hepta-1,6-dien-4-ylamino)ethanesulfonic acid;hydrochloride?
The InChIKey is CHUXKMSKNCZOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S.ClH/c1-3-5-9(6-4-2)10-7-8-14(11,12)13;/h3-4,9-10H,1-2,5-8H2,(H,11,12,13);1H.
What are the key properties of 2-(hepta-1,6-dien-4-ylamino)ethanesulfonic acid;hydrochloride?
2-(hepta-1,6-dien-4-ylamino)ethanesulfonic acid;hydrochloride has a molecular weight of 255.77 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hepta-1,6-dien-4-ylamino)ethanesulfonic acid;hydrochloride is sourced from PubChem (CID 126616060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).