methyl hydrogen sulfate;4-prop-2-enylhepta-1,6-dien-4-amine

C11H21NO4S — CID 173028411

IUPACmethyl hydrogen sulfate;4-prop-2-enylhepta-1,6-dien-4-amine
SMILESC=CCC(N)(CC=C)CC=C.COS(=O)(=O)O
InChIInChI=1S/C10H17N.CH4O4S/c1-4-7-10(11,8-5-2)9-6-3;1-5-6(2,3)4/h4-6H,1-3,7-9,11H2;1H3,(H,2,3,4)
InChIKeyCEIHEYYJIYDGSD-UHFFFAOYSA-N
MW263.36 g/mol
LogP1.85
Rot. Bonds7

About methyl hydrogen sulfate;4-prop-2-enylhepta-1,6-dien-4-amine

methyl hydrogen sulfate;4-prop-2-enylhepta-1,6-dien-4-amine (PubChem CID 173028411) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is methyl hydrogen sulfate;4-prop-2-enylhepta-1,6-dien-4-amine.

Molecular Properties

Compound Namemethyl hydrogen sulfate;4-prop-2-enylhepta-1,6-dien-4-amine
PubChem CID173028411
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Namemethyl hydrogen sulfate;4-prop-2-enylhepta-1,6-dien-4-amine
SMILESC=CCC(N)(CC=C)CC=C.COS(=O)(=O)O
InChIInChI=1S/C10H17N.CH4O4S/c1-4-7-10(11,8-5-2)9-6-3;1-5-6(2,3)4/h4-6H,1-3,7-9,11H2;1H3,(H,2,3,4)
InChIKeyCEIHEYYJIYDGSD-UHFFFAOYSA-N
XLogP1.85
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

azane;ethene;methyl hydrogen sulfate
CID 175445348
methyl hydrogen sulfate;hydrobromide
CID 87338714
copper;methyl hydrogen sulfate
CID 175275891
4-(2-methoxyethyl)hepta-1,6-dien-4-amine;hydrochloride
CID 17365761
N-ethoxy-N-prop-2-enylprop-2-en-1-amine;methyl hydrogen sulfate
CID 174388145
methyl (2S)-2-amino-2-methylpent-4-enoate
CID 10261200
methyl hydrogen sulfate;2-(2-prop-2-enylpent-4-enylamino)ethanol
CID 175720833
4-(aminomethyl)hepta-1,6-diene-4-sulfonic acid
CID 22000775
2-amino-2-methylpent-4-en-1-ol
CID 55291318
N,N-dimethylmethanamine;methyl hydrogen sulfate;propyl prop-2-enoate
CID 87758243
4,7-dimethyldeca-1,9-diene-4,7-diamine
CID 10774290
methyl (2R)-2-amino-2-(sulfanylmethyl)pent-4-enoate
CID 134988201

Frequently Asked Questions

What is the IUPAC name of methyl hydrogen sulfate;4-prop-2-enylhepta-1,6-dien-4-amine?
The IUPAC name of methyl hydrogen sulfate;4-prop-2-enylhepta-1,6-dien-4-amine (CID 173028411) is methyl hydrogen sulfate;4-prop-2-enylhepta-1,6-dien-4-amine.
What is the SMILES notation for methyl hydrogen sulfate;4-prop-2-enylhepta-1,6-dien-4-amine?
The canonical SMILES for methyl hydrogen sulfate;4-prop-2-enylhepta-1,6-dien-4-amine is C=CCC(N)(CC=C)CC=C.COS(=O)(=O)O.
What is the InChIKey of methyl hydrogen sulfate;4-prop-2-enylhepta-1,6-dien-4-amine?
The InChIKey is CEIHEYYJIYDGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N.CH4O4S/c1-4-7-10(11,8-5-2)9-6-3;1-5-6(2,3)4/h4-6H,1-3,7-9,11H2;1H3,(H,2,3,4).
What are the key properties of methyl hydrogen sulfate;4-prop-2-enylhepta-1,6-dien-4-amine?
methyl hydrogen sulfate;4-prop-2-enylhepta-1,6-dien-4-amine has a molecular weight of 263.36 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen sulfate;4-prop-2-enylhepta-1,6-dien-4-amine is sourced from PubChem (CID 173028411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).