(2Z,4E)-2-N-[1-[(1S)-cyclohexa-2,4-dien-1-yl]butan-2-yl]hepta-2,4,6-triene-2,5-diamine

C17H26N2 — CID 135269780

IUPAC(2Z,4E)-2-N-[1-[(1S)-cyclohexa-2,4-dien-1-yl]butan-2-yl]hepta-2,4,6-triene-2,5-diamine
SMILESC=C/C(N)=C\C=C(\C)NC(CC)C[C@H]1C=CC=CC1
InChIInChI=1S/C17H26N2/c1-4-16(18)12-11-14(3)19-17(5-2)13-15-9-7-6-8-10-15/h4,6-9,11-12,15,17,19H,1,5,10,13,18H2,2-3H3/b14-11-,16-12+/t15-,17?/m0/s1
InChIKeyPXAALCMZSCUUDD-BFRNTNMJSA-N
MW258.41 g/mol
LogP3.81
Rot. Bonds7

About (2Z,4E)-2-N-[1-[(1S)-cyclohexa-2,4-dien-1-yl]butan-2-yl]hepta-2,4,6-triene-2,5-diamine

(2Z,4E)-2-N-[1-[(1S)-cyclohexa-2,4-dien-1-yl]butan-2-yl]hepta-2,4,6-triene-2,5-diamine (PubChem CID 135269780) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is (2Z,4E)-2-N-[1-[(1S)-cyclohexa-2,4-dien-1-yl]butan-2-yl]hepta-2,4,6-triene-2,5-diamine.

Molecular Properties

Compound Name(2Z,4E)-2-N-[1-[(1S)-cyclohexa-2,4-dien-1-yl]butan-2-yl]hepta-2,4,6-triene-2,5-diamine
PubChem CID135269780
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name(2Z,4E)-2-N-[1-[(1S)-cyclohexa-2,4-dien-1-yl]butan-2-yl]hepta-2,4,6-triene-2,5-diamine
SMILESC=C/C(N)=C\C=C(\C)NC(CC)C[C@H]1C=CC=CC1
InChIInChI=1S/C17H26N2/c1-4-16(18)12-11-14(3)19-17(5-2)13-15-9-7-6-8-10-15/h4,6-9,11-12,15,17,19H,1,5,10,13,18H2,2-3H3/b14-11-,16-12+/t15-,17?/m0/s1
InChIKeyPXAALCMZSCUUDD-BFRNTNMJSA-N
XLogP3.81
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-N-[1-[(1S)-cyclohexa-2,4-dien-1-yl]butan-2-yl]hepta-2,4,6-triene-2,5-diamine?
The IUPAC name of (2Z,4E)-2-N-[1-[(1S)-cyclohexa-2,4-dien-1-yl]butan-2-yl]hepta-2,4,6-triene-2,5-diamine (CID 135269780) is (2Z,4E)-2-N-[1-[(1S)-cyclohexa-2,4-dien-1-yl]butan-2-yl]hepta-2,4,6-triene-2,5-diamine.
What is the SMILES notation for (2Z,4E)-2-N-[1-[(1S)-cyclohexa-2,4-dien-1-yl]butan-2-yl]hepta-2,4,6-triene-2,5-diamine?
The canonical SMILES for (2Z,4E)-2-N-[1-[(1S)-cyclohexa-2,4-dien-1-yl]butan-2-yl]hepta-2,4,6-triene-2,5-diamine is C=C/C(N)=C\C=C(\C)NC(CC)C[C@H]1C=CC=CC1.
What is the InChIKey of (2Z,4E)-2-N-[1-[(1S)-cyclohexa-2,4-dien-1-yl]butan-2-yl]hepta-2,4,6-triene-2,5-diamine?
The InChIKey is PXAALCMZSCUUDD-BFRNTNMJSA-N. The full InChI is InChI=1S/C17H26N2/c1-4-16(18)12-11-14(3)19-17(5-2)13-15-9-7-6-8-10-15/h4,6-9,11-12,15,17,19H,1,5,10,13,18H2,2-3H3/b14-11-,16-12+/t15-,17?/m0/s1.
What are the key properties of (2Z,4E)-2-N-[1-[(1S)-cyclohexa-2,4-dien-1-yl]butan-2-yl]hepta-2,4,6-triene-2,5-diamine?
(2Z,4E)-2-N-[1-[(1S)-cyclohexa-2,4-dien-1-yl]butan-2-yl]hepta-2,4,6-triene-2,5-diamine has a molecular weight of 258.41 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-N-[1-[(1S)-cyclohexa-2,4-dien-1-yl]butan-2-yl]hepta-2,4,6-triene-2,5-diamine is sourced from PubChem (CID 135269780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).