3-prop-2-enylhex-5-en-2-amine;sulfur dioxide;sulfuric acid

C9H19NO6S2 — CID 175053708

IUPAC3-prop-2-enylhex-5-en-2-amine;sulfur dioxide;sulfuric acid
SMILESC=CCC(CC=C)C(C)N.O=S(=O)(O)O.O=S=O
InChIInChI=1S/C9H17N.H2O4S.O2S/c1-4-6-9(7-5-2)8(3)10;1-5(2,3)4;1-3-2/h4-5,8-9H,1-2,6-7,10H2,3H3;(H2,1,2,3,4);
InChIKeySXOJDDIOMSFFBX-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.78
Rot. Bonds5

About 3-prop-2-enylhex-5-en-2-amine;sulfur dioxide;sulfuric acid

3-prop-2-enylhex-5-en-2-amine;sulfur dioxide;sulfuric acid (PubChem CID 175053708) has the molecular formula C9H19NO6S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-prop-2-enylhex-5-en-2-amine;sulfur dioxide;sulfuric acid.

Molecular Properties

Compound Name3-prop-2-enylhex-5-en-2-amine;sulfur dioxide;sulfuric acid
PubChem CID175053708
Molecular FormulaC9H19NO6S2
Molecular Weight301.39 g/mol
Exact Mass301.07
IUPAC Name3-prop-2-enylhex-5-en-2-amine;sulfur dioxide;sulfuric acid
SMILESC=CCC(CC=C)C(C)N.O=S(=O)(O)O.O=S=O
InChIInChI=1S/C9H17N.H2O4S.O2S/c1-4-6-9(7-5-2)8(3)10;1-5(2,3)4;1-3-2/h4-5,8-9H,1-2,6-7,10H2,3H3;(H2,1,2,3,4);
InChIKeySXOJDDIOMSFFBX-UHFFFAOYSA-N
XLogP0.78
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-prop-2-enylhex-5-en-2-yl hydrogen sulfate
CID 141203293
1-phenyl-2-prop-2-enylpent-4-en-1-amine;sulfuric acid
CID 175100507
(2S,3R)-3-aminohex-5-en-2-ol
CID 130715143
4-propan-2-ylhepta-1,6-diene
CID 14140894
1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid;hydrochloride
CID 126616062
5,7-dihydroxy-3-prop-2-enylheptane-2-sulfonamide
CID 166665239
(2S,3R,5R)-5,7-dihydroxy-3-prop-2-enylheptane-2-sulfonamide
CID 130367620
(2R,3R,5R)-5,7-dihydroxy-3-prop-2-enylheptane-2-sulfonamide
CID 130367538
pent-4-ene-2-sulfonyl chloride
CID 165486149
4-amino-2-methylhepta-1,6-dien-3-one
CID 116606914
(2S)-2-[(1S)-1-aminoethyl]pent-4-enoic acid
CID 10866451
(2R,3R)-3-hydroxyhex-5-ene-2-sulfonamide
CID 130367158

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enylhex-5-en-2-amine;sulfur dioxide;sulfuric acid?
The IUPAC name of 3-prop-2-enylhex-5-en-2-amine;sulfur dioxide;sulfuric acid (CID 175053708) is 3-prop-2-enylhex-5-en-2-amine;sulfur dioxide;sulfuric acid.
What is the SMILES notation for 3-prop-2-enylhex-5-en-2-amine;sulfur dioxide;sulfuric acid?
The canonical SMILES for 3-prop-2-enylhex-5-en-2-amine;sulfur dioxide;sulfuric acid is C=CCC(CC=C)C(C)N.O=S(=O)(O)O.O=S=O.
What is the InChIKey of 3-prop-2-enylhex-5-en-2-amine;sulfur dioxide;sulfuric acid?
The InChIKey is SXOJDDIOMSFFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N.H2O4S.O2S/c1-4-6-9(7-5-2)8(3)10;1-5(2,3)4;1-3-2/h4-5,8-9H,1-2,6-7,10H2,3H3;(H2,1,2,3,4);.
What are the key properties of 3-prop-2-enylhex-5-en-2-amine;sulfur dioxide;sulfuric acid?
3-prop-2-enylhex-5-en-2-amine;sulfur dioxide;sulfuric acid has a molecular weight of 301.39 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylhex-5-en-2-amine;sulfur dioxide;sulfuric acid is sourced from PubChem (CID 175053708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).