(2E)-1-N'-butyl-2-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]but-3-ene-1,1-diamine

C17H24N2 — CID 146231987

IUPAC(2E)-1-N'-butyl-2-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]but-3-ene-1,1-diamine
SMILESC=C/C=c1/cccc/c1=C(/C=C)C(N)NCCCC
InChIInChI=1S/C17H24N2/c1-4-7-13-19-17(18)15(6-3)16-12-9-8-11-14(16)10-5-2/h5-6,8-12,17,19H,2-4,7,13,18H2,1H3/b14-10-,16-15+
InChIKeyWINBYWZBLLOMOT-LNQZIOOASA-N
MW256.39 g/mol
LogP1.66
Rot. Bonds7

About (2E)-1-N'-butyl-2-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]but-3-ene-1,1-diamine

(2E)-1-N'-butyl-2-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]but-3-ene-1,1-diamine (PubChem CID 146231987) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is (2E)-1-N'-butyl-2-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]but-3-ene-1,1-diamine.

Molecular Properties

Compound Name(2E)-1-N'-butyl-2-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]but-3-ene-1,1-diamine
PubChem CID146231987
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC Name(2E)-1-N'-butyl-2-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]but-3-ene-1,1-diamine
SMILESC=C/C=c1/cccc/c1=C(/C=C)C(N)NCCCC
InChIInChI=1S/C17H24N2/c1-4-7-13-19-17(18)15(6-3)16-12-9-8-11-14(16)10-5-2/h5-6,8-12,17,19H,2-4,7,13,18H2,1H3/b14-10-,16-15+
InChIKeyWINBYWZBLLOMOT-LNQZIOOASA-N
XLogP1.66
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-N'-butyl-2-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]but-3-ene-1,1-diamine?
The IUPAC name of (2E)-1-N'-butyl-2-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]but-3-ene-1,1-diamine (CID 146231987) is (2E)-1-N'-butyl-2-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]but-3-ene-1,1-diamine.
What is the SMILES notation for (2E)-1-N'-butyl-2-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]but-3-ene-1,1-diamine?
The canonical SMILES for (2E)-1-N'-butyl-2-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]but-3-ene-1,1-diamine is C=C/C=c1/cccc/c1=C(/C=C)C(N)NCCCC.
What is the InChIKey of (2E)-1-N'-butyl-2-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]but-3-ene-1,1-diamine?
The InChIKey is WINBYWZBLLOMOT-LNQZIOOASA-N. The full InChI is InChI=1S/C17H24N2/c1-4-7-13-19-17(18)15(6-3)16-12-9-8-11-14(16)10-5-2/h5-6,8-12,17,19H,2-4,7,13,18H2,1H3/b14-10-,16-15+.
What are the key properties of (2E)-1-N'-butyl-2-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]but-3-ene-1,1-diamine?
(2E)-1-N'-butyl-2-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]but-3-ene-1,1-diamine has a molecular weight of 256.39 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-N'-butyl-2-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]but-3-ene-1,1-diamine is sourced from PubChem (CID 146231987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).