amino-(3-amino-5-methylhepta-1,3,5-trien-4-yl)-butan-2-ylazanium

C12H24N3+ — CID 163847346

IUPACamino-(3-amino-5-methylhepta-1,3,5-trien-4-yl)-butan-2-ylazanium
SMILESC=CC(N)=C(C(C)=CC)[NH+](N)C(C)CC
InChIInChI=1S/C12H23N3/c1-6-9(4)12(11(13)8-3)15(14)10(5)7-2/h6,8,10H,3,7,13-14H2,1-2,4-5H3/p+1
InChIKeyORHZUPBSHUBFPX-UHFFFAOYSA-O
MW210.34 g/mol
LogP0.87
Rot. Bonds5

About amino-(3-amino-5-methylhepta-1,3,5-trien-4-yl)-butan-2-ylazanium

amino-(3-amino-5-methylhepta-1,3,5-trien-4-yl)-butan-2-ylazanium (PubChem CID 163847346) has the molecular formula C12H24N3+ and a molecular weight of 210.34 g/mol. Its IUPAC name is amino-(3-amino-5-methylhepta-1,3,5-trien-4-yl)-butan-2-ylazanium.

Molecular Properties

Compound Nameamino-(3-amino-5-methylhepta-1,3,5-trien-4-yl)-butan-2-ylazanium
PubChem CID163847346
Molecular FormulaC12H24N3+
Molecular Weight210.34 g/mol
Exact Mass210.20
IUPAC Nameamino-(3-amino-5-methylhepta-1,3,5-trien-4-yl)-butan-2-ylazanium
SMILESC=CC(N)=C(C(C)=CC)[NH+](N)C(C)CC
InChIInChI=1S/C12H23N3/c1-6-9(4)12(11(13)8-3)15(14)10(5)7-2/h6,8,10H,3,7,13-14H2,1-2,4-5H3/p+1
InChIKeyORHZUPBSHUBFPX-UHFFFAOYSA-O
XLogP0.87
TPSA56.48 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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1-Ethyl-2,3,4,8-tetrahydro-1,2-benzodiazepine
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6-[(1Z)-buta-1,3-dienyl]-5-methyl-2-propan-2-yl-3,4-dihydro-1H-pyridazine
CID 89468900
3-[(1Z)-buta-1,3-dienyl]-4-methyl-2-propan-2-yl-5,6-dihydro-1H-pyridazine
CID 89468902
3-[(1Z)-buta-1,3-dienyl]-2,4-dimethyl-5,6-dihydro-1H-pyridazine
CID 89518302
6-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-3,4-dihydro-1H-pyridazine
CID 89518303
4-N-methyl-5-[(Z)-pent-1-enyl]-2,3,6,7-tetrahydroazepine-1,4-diamine
CID 89623841
(2Z,4E,5Z)-7-[amino(methyl)amino]-4-ethylidene-N-methylnona-2,5-dien-5-amine
CID 118363217
1,1-Bis(2-methylidenepent-3-enyl)-2-prop-2-enylhydrazine
CID 123543479
3-Methyl-2-(4-methylcyclohexa-2,4-dien-1-yl)-1,5-dihydropyrazole
CID 123632362
(5aR)-8,9-dimethyl-1,2,5,5a-tetrahydropyrido[1,2-b]diazepin-3-amine
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Frequently Asked Questions

What is the IUPAC name of amino-(3-amino-5-methylhepta-1,3,5-trien-4-yl)-butan-2-ylazanium?
The IUPAC name of amino-(3-amino-5-methylhepta-1,3,5-trien-4-yl)-butan-2-ylazanium (CID 163847346) is amino-(3-amino-5-methylhepta-1,3,5-trien-4-yl)-butan-2-ylazanium.
What is the SMILES notation for amino-(3-amino-5-methylhepta-1,3,5-trien-4-yl)-butan-2-ylazanium?
The canonical SMILES for amino-(3-amino-5-methylhepta-1,3,5-trien-4-yl)-butan-2-ylazanium is C=CC(N)=C(C(C)=CC)[NH+](N)C(C)CC.
What is the InChIKey of amino-(3-amino-5-methylhepta-1,3,5-trien-4-yl)-butan-2-ylazanium?
The InChIKey is ORHZUPBSHUBFPX-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H23N3/c1-6-9(4)12(11(13)8-3)15(14)10(5)7-2/h6,8,10H,3,7,13-14H2,1-2,4-5H3/p+1.
What are the key properties of amino-(3-amino-5-methylhepta-1,3,5-trien-4-yl)-butan-2-ylazanium?
amino-(3-amino-5-methylhepta-1,3,5-trien-4-yl)-butan-2-ylazanium has a molecular weight of 210.34 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for amino-(3-amino-5-methylhepta-1,3,5-trien-4-yl)-butan-2-ylazanium is sourced from PubChem (CID 163847346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).