4,5-dihydroazocin-7-yl-methylidene-propan-2-ylazanium

C11H17N2+ — CID 91384019

IUPAC4,5-dihydroazocin-7-yl-methylidene-propan-2-ylazanium
SMILESC=[N+](C1=CCCC=C/N=C\1)C(C)C
InChIInChI=1S/C11H17N2/c1-10(2)13(3)11-7-5-4-6-8-12-9-11/h6-10H,3-5H2,1-2H3/q+1/b8-6?,11-7?,12-9-
InChIKeyTWXOOFVPULYCNU-HVONOFMKSA-N
MW177.27 g/mol
LogP2.37
Rot. Bonds2

About 4,5-dihydroazocin-7-yl-methylidene-propan-2-ylazanium

4,5-dihydroazocin-7-yl-methylidene-propan-2-ylazanium (PubChem CID 91384019) has the molecular formula C11H17N2+ and a molecular weight of 177.27 g/mol. Its IUPAC name is 4,5-dihydroazocin-7-yl-methylidene-propan-2-ylazanium.

Molecular Properties

Compound Name4,5-dihydroazocin-7-yl-methylidene-propan-2-ylazanium
PubChem CID91384019
Molecular FormulaC11H17N2+
Molecular Weight177.27 g/mol
Exact Mass177.14
IUPAC Name4,5-dihydroazocin-7-yl-methylidene-propan-2-ylazanium
SMILESC=[N+](C1=CCCC=C/N=C\1)C(C)C
InChIInChI=1S/C11H17N2/c1-10(2)13(3)11-7-5-4-6-8-12-9-11/h6-10H,3-5H2,1-2H3/q+1/b8-6?,11-7?,12-9-
InChIKeyTWXOOFVPULYCNU-HVONOFMKSA-N
XLogP2.37
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2E,6Z)-7-(2-fluoroprop-2-enylideneamino)-N,N-dimethylhepta-2,6-dien-2-amine
CID 144331214
(2S)-N,N,2-trimethyl-2,3-dihydropyridin-5-amine
CID 67991666
(2E)-2-butylidene-1-[(Z)-prop-1-enyl]pyrazine
CID 139437241
N,N,5,5-tetramethylazepin-3-amine
CID 144047772
N-methyl-N-[(E)-pent-2-en-2-yl]-4H-azepin-5-amine
CID 156434775
(2Z)-2-butylidene-1-ethenyl-5-propan-2-ylpyrazine
CID 168257582
(2Z)-1-ethenyl-5-propan-2-yl-2-propylidenepyrazine
CID 168257678
(2Z)-1-ethenyl-5-methyl-2-propylidenepyrazine
CID 168257956
ethane;(2Z)-1-ethenyl-5-methyl-2-propylidenepyrazine
CID 168258043
3-Methyl-8,9-dihydropyrazino[1,2-a]azepine
CID 171094596
(2Z)-N,N-dimethyl-4-[(E)-2-(methylideneamino)ethenyl]iminohexa-2,5-dien-2-amine
CID 143342843
1-[(Z)-5-methylhex-3-en-3-yl]-2-methylidenepyrazine
CID 165143533

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroazocin-7-yl-methylidene-propan-2-ylazanium?
The IUPAC name of 4,5-dihydroazocin-7-yl-methylidene-propan-2-ylazanium (CID 91384019) is 4,5-dihydroazocin-7-yl-methylidene-propan-2-ylazanium.
What is the SMILES notation for 4,5-dihydroazocin-7-yl-methylidene-propan-2-ylazanium?
The canonical SMILES for 4,5-dihydroazocin-7-yl-methylidene-propan-2-ylazanium is C=[N+](C1=CCCC=C/N=C\1)C(C)C.
What is the InChIKey of 4,5-dihydroazocin-7-yl-methylidene-propan-2-ylazanium?
The InChIKey is TWXOOFVPULYCNU-HVONOFMKSA-N. The full InChI is InChI=1S/C11H17N2/c1-10(2)13(3)11-7-5-4-6-8-12-9-11/h6-10H,3-5H2,1-2H3/q+1/b8-6?,11-7?,12-9-.
What are the key properties of 4,5-dihydroazocin-7-yl-methylidene-propan-2-ylazanium?
4,5-dihydroazocin-7-yl-methylidene-propan-2-ylazanium has a molecular weight of 177.27 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroazocin-7-yl-methylidene-propan-2-ylazanium is sourced from PubChem (CID 91384019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).