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

C9H17NO3S — CID 57174708

IUPAC2-(hepta-1,6-dien-4-ylamino)ethanesulfonic acid
SMILESC=CCC(CC=C)NCCS(=O)(=O)O
InChIInChI=1S/C9H17NO3S/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)
InChIKeySRMXNHGRVVWNMP-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.98
Rot. Bonds8

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

2-(hepta-1,6-dien-4-ylamino)ethanesulfonic acid (PubChem CID 57174708) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-(hepta-1,6-dien-4-ylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(hepta-1,6-dien-4-ylamino)ethanesulfonic acid
PubChem CID57174708
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name2-(hepta-1,6-dien-4-ylamino)ethanesulfonic acid
SMILESC=CCC(CC=C)NCCS(=O)(=O)O
InChIInChI=1S/C9H17NO3S/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)
InChIKeySRMXNHGRVVWNMP-UHFFFAOYSA-N
XLogP0.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.98
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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Related Compounds

2-(Cyclohex-3-en-1-ylamino)ethanesulfonic acid
CID 129037256
2-[[(1R)-cyclohex-3-en-1-yl]amino]ethanesulfonic acid
CID 24752847
3-[[(1S)-cyclohex-2-en-1-yl]amino]propane-1-sulfonic acid
CID 42627351
3-[[(1S)-cyclohex-3-en-1-yl]amino]propane-1-sulfonic acid
CID 46829303
2-[[(1S)-cyclohex-3-en-1-yl]amino]ethanesulfonic acid
CID 53338892
3-[[(1R)-cyclohex-2-en-1-yl]amino]propane-1-sulfonic acid
CID 53361980
3-[[(1R)-cyclohex-3-en-1-yl]amino]propane-1-sulfonic acid
CID 126456395
3-(3-Ethylpent-1-en-3-ylamino)propane-1-sulfonic acid
CID 11976121
3-(2-Methylpent-4-en-2-ylamino)propane-1-sulfonic acid
CID 11976876
3-(2-Methylbut-3-en-2-ylamino)propane-1-sulfonic acid
CID 11976879
1-(Tert-butylamino)hex-5-ene-3-sulfonic acid
CID 58052869
3-(1,2,3,6-Tetrahydropyridin-2-yl)propane-1-sulfonic acid
CID 87176084

Frequently Asked Questions

What is the IUPAC name of 2-(hepta-1,6-dien-4-ylamino)ethanesulfonic acid?
The IUPAC name of 2-(hepta-1,6-dien-4-ylamino)ethanesulfonic acid (CID 57174708) is 2-(hepta-1,6-dien-4-ylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(hepta-1,6-dien-4-ylamino)ethanesulfonic acid?
The canonical SMILES for 2-(hepta-1,6-dien-4-ylamino)ethanesulfonic acid is C=CCC(CC=C)NCCS(=O)(=O)O.
What is the InChIKey of 2-(hepta-1,6-dien-4-ylamino)ethanesulfonic acid?
The InChIKey is SRMXNHGRVVWNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/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).
What are the key properties of 2-(hepta-1,6-dien-4-ylamino)ethanesulfonic acid?
2-(hepta-1,6-dien-4-ylamino)ethanesulfonic acid has a molecular weight of 219.31 g/mol, XLogP of 0.98, 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 is sourced from PubChem (CID 57174708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).