CID 157169079

C12H17NW2 — CID 157169079

IUPAC—
SMILESC=CC=CCN(CC)CC(=[W])C=CC=[W]
InChIInChI=1S/C12H17N.2W/c1-4-7-9-11-13(6-3)12-10-8-5-2;;/h1,4-5,7-8,10H,2,6,11-12H2,3H3;;
InChIKeyPEHPBARSKXQTBA-UHFFFAOYSA-N
MW542.96 g/mol
LogP1.67
Rot. Bonds8

About CID 157169079

CID 157169079 (PubChem CID 157169079) has the molecular formula C12H17NW2 and a molecular weight of 542.96 g/mol.

Molecular Properties

Compound NameCID 157169079
PubChem CID157169079
Molecular FormulaC12H17NW2
Molecular Weight542.96 g/mol
Exact Mass543.04
IUPAC Name—
SMILESC=CC=CCN(CC)CC(=[W])C=CC=[W]
InChIInChI=1S/C12H17N.2W/c1-4-7-9-11-13(6-3)12-10-8-5-2;;/h1,4-5,7-8,10H,2,6,11-12H2,3H3;;
InChIKeyPEHPBARSKXQTBA-UHFFFAOYSA-N
XLogP1.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.96
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethylpenta-2,4-dien-1-amine
CID 73447905
buta-1,3-diene;2-(diethylamino)acetic acid
CID 87268914
(2E,3Z)-N-ethyl-2-ethylidene-N-propylhexa-3,5-dien-1-amine;propane
CID 144845989
(E)-4-(diethylamino)but-2-enal
CID 143545014
3-(diethylamino)prop-1-en-1-ol
CID 173388883
(3Z)-6-methylideneocta-1,3-diene
CID 170732271
ethane;(3Z)-hexa-1,3,5-triene;propane
CID 142062128
[ethyl(prop-2-enyl)amino]methylphosphonic acid
CID 59560504
cobalt;hexa-1,3-diene
CID 174676950
ethane;N-ethyl-N-prop-2-enylprop-2-en-1-amine
CID 143235100
methyl 2-[methyl-[(2Z)-penta-2,4-dienyl]amino]acetate
CID 134927445
ethane-1,2-diol;(3E)-hexa-1,3-diene
CID 87937572

Frequently Asked Questions

What is the IUPAC name of CID 157169079?
The IUPAC name of CID 157169079 (CID 157169079) is not available.
What is the SMILES notation for CID 157169079?
The canonical SMILES for CID 157169079 is C=CC=CCN(CC)CC(=[W])C=CC=[W].
What is the InChIKey of CID 157169079?
The InChIKey is PEHPBARSKXQTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N.2W/c1-4-7-9-11-13(6-3)12-10-8-5-2;;/h1,4-5,7-8,10H,2,6,11-12H2,3H3;;.
What are the key properties of CID 157169079?
CID 157169079 has a molecular weight of 542.96 g/mol, XLogP of 1.67, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157169079 is sourced from PubChem (CID 157169079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).