(3Z)-3-[amino-[5-[1-[[(3Z,5Z)-4-ethylhepta-1,3,5-trien-2-yl]amino]ethenyl]cyclohepta-1,4,6-trien-1-yl]methylidene]-4-[3-[ethyl-[(3E)-hepta-1,3-dien-2-yl]amino]hexan-2-yl]pyrazin-2-amine

C38H56N6 — CID 166775315

IUPAC(3Z)-3-[amino-[5-[1-[[(3Z,5Z)-4-ethylhepta-1,3,5-trien-2-yl]amino]ethenyl]cyclohepta-1,4,6-trien-1-yl]methylidene]-4-[3-[ethyl-[(3E)-hepta-1,3-dien-2-yl]amino]hexan-2-yl]pyrazin-2-amine
SMILESC=C(/C=C(\C=C/C)CC)NC(=C)C1=CCC=C(/C(N)=C2\C(N)=NC=CN2C(C)C(CCC)N(CC)C(=C)/C=C/CCC)C=C1
InChIInChI=1S/C38H56N6/c1-10-15-16-20-29(7)43(14-5)35(19-12-3)31(9)44-26-25-41-38(40)37(44)36(39)34-22-17-21-33(23-24-34)30(8)42-28(6)27-32(13-4)18-11-2/h11,16,18,20-27,31,35,42H,6-8,10,12-15,17,19,39H2,1-5,9H3,(H2,40,41)/b18-11-,20-16+,32-27-,37-36-
InChIKeyNWGGUBVCHPWLDG-LVYIHUSRSA-N
MW596.91 g/mol
LogP8.39
Rot. Bonds17

About (3Z)-3-[amino-[5-[1-[[(3Z,5Z)-4-ethylhepta-1,3,5-trien-2-yl]amino]ethenyl]cyclohepta-1,4,6-trien-1-yl]methylidene]-4-[3-[ethyl-[(3E)-hepta-1,3-dien-2-yl]amino]hexan-2-yl]pyrazin-2-amine

(3Z)-3-[amino-[5-[1-[[(3Z,5Z)-4-ethylhepta-1,3,5-trien-2-yl]amino]ethenyl]cyclohepta-1,4,6-trien-1-yl]methylidene]-4-[3-[ethyl-[(3E)-hepta-1,3-dien-2-yl]amino]hexan-2-yl]pyrazin-2-amine (PubChem CID 166775315) has the molecular formula C38H56N6 and a molecular weight of 596.91 g/mol. Its IUPAC name is (3Z)-3-[amino-[5-[1-[[(3Z,5Z)-4-ethylhepta-1,3,5-trien-2-yl]amino]ethenyl]cyclohepta-1,4,6-trien-1-yl]methylidene]-4-[3-[ethyl-[(3E)-hepta-1,3-dien-2-yl]amino]hexan-2-yl]pyrazin-2-amine.

Molecular Properties

Compound Name(3Z)-3-[amino-[5-[1-[[(3Z,5Z)-4-ethylhepta-1,3,5-trien-2-yl]amino]ethenyl]cyclohepta-1,4,6-trien-1-yl]methylidene]-4-[3-[ethyl-[(3E)-hepta-1,3-dien-2-yl]amino]hexan-2-yl]pyrazin-2-amine
PubChem CID166775315
Molecular FormulaC38H56N6
Molecular Weight596.91 g/mol
Exact Mass596.46
IUPAC Name(3Z)-3-[amino-[5-[1-[[(3Z,5Z)-4-ethylhepta-1,3,5-trien-2-yl]amino]ethenyl]cyclohepta-1,4,6-trien-1-yl]methylidene]-4-[3-[ethyl-[(3E)-hepta-1,3-dien-2-yl]amino]hexan-2-yl]pyrazin-2-amine
SMILESC=C(/C=C(\C=C/C)CC)NC(=C)C1=CCC=C(/C(N)=C2\C(N)=NC=CN2C(C)C(CCC)N(CC)C(=C)/C=C/CCC)C=C1
InChIInChI=1S/C38H56N6/c1-10-15-16-20-29(7)43(14-5)35(19-12-3)31(9)44-26-25-41-38(40)37(44)36(39)34-22-17-21-33(23-24-34)30(8)42-28(6)27-32(13-4)18-11-2/h11,16,18,20-27,31,35,42H,6-8,10,12-15,17,19,39H2,1-5,9H3,(H2,40,41)/b18-11-,20-16+,32-27-,37-36-
InChIKeyNWGGUBVCHPWLDG-LVYIHUSRSA-N
XLogP8.39
TPSA82.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.91
LogP ≤ 58.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3Z)-3-[amino-[5-[1-[[(3Z,5Z)-4-ethylhepta-1,3,5-trien-2-yl]amino]ethenyl]cyclohepta-1,4,6-trien-1-yl]methylidene]-4-[3-[ethyl-[(3E)-hepta-1,3-dien-2-yl]amino]hexan-2-yl]pyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[amino-[5-[1-[[(3Z,5Z)-4-ethylhepta-1,3,5-trien-2-yl]amino]ethenyl]cyclohepta-1,4,6-trien-1-yl]methylidene]-4-[3-[ethyl-[(3E)-hepta-1,3-dien-2-yl]amino]hexan-2-yl]pyrazin-2-amine?
The IUPAC name of (3Z)-3-[amino-[5-[1-[[(3Z,5Z)-4-ethylhepta-1,3,5-trien-2-yl]amino]ethenyl]cyclohepta-1,4,6-trien-1-yl]methylidene]-4-[3-[ethyl-[(3E)-hepta-1,3-dien-2-yl]amino]hexan-2-yl]pyrazin-2-amine (CID 166775315) is (3Z)-3-[amino-[5-[1-[[(3Z,5Z)-4-ethylhepta-1,3,5-trien-2-yl]amino]ethenyl]cyclohepta-1,4,6-trien-1-yl]methylidene]-4-[3-[ethyl-[(3E)-hepta-1,3-dien-2-yl]amino]hexan-2-yl]pyrazin-2-amine.
What is the SMILES notation for (3Z)-3-[amino-[5-[1-[[(3Z,5Z)-4-ethylhepta-1,3,5-trien-2-yl]amino]ethenyl]cyclohepta-1,4,6-trien-1-yl]methylidene]-4-[3-[ethyl-[(3E)-hepta-1,3-dien-2-yl]amino]hexan-2-yl]pyrazin-2-amine?
The canonical SMILES for (3Z)-3-[amino-[5-[1-[[(3Z,5Z)-4-ethylhepta-1,3,5-trien-2-yl]amino]ethenyl]cyclohepta-1,4,6-trien-1-yl]methylidene]-4-[3-[ethyl-[(3E)-hepta-1,3-dien-2-yl]amino]hexan-2-yl]pyrazin-2-amine is C=C(/C=C(\C=C/C)CC)NC(=C)C1=CCC=C(/C(N)=C2\C(N)=NC=CN2C(C)C(CCC)N(CC)C(=C)/C=C/CCC)C=C1.
What is the InChIKey of (3Z)-3-[amino-[5-[1-[[(3Z,5Z)-4-ethylhepta-1,3,5-trien-2-yl]amino]ethenyl]cyclohepta-1,4,6-trien-1-yl]methylidene]-4-[3-[ethyl-[(3E)-hepta-1,3-dien-2-yl]amino]hexan-2-yl]pyrazin-2-amine?
The InChIKey is NWGGUBVCHPWLDG-LVYIHUSRSA-N. The full InChI is InChI=1S/C38H56N6/c1-10-15-16-20-29(7)43(14-5)35(19-12-3)31(9)44-26-25-41-38(40)37(44)36(39)34-22-17-21-33(23-24-34)30(8)42-28(6)27-32(13-4)18-11-2/h11,16,18,20-27,31,35,42H,6-8,10,12-15,17,19,39H2,1-5,9H3,(H2,40,41)/b18-11-,20-16+,32-27-,37-36-.
What are the key properties of (3Z)-3-[amino-[5-[1-[[(3Z,5Z)-4-ethylhepta-1,3,5-trien-2-yl]amino]ethenyl]cyclohepta-1,4,6-trien-1-yl]methylidene]-4-[3-[ethyl-[(3E)-hepta-1,3-dien-2-yl]amino]hexan-2-yl]pyrazin-2-amine?
(3Z)-3-[amino-[5-[1-[[(3Z,5Z)-4-ethylhepta-1,3,5-trien-2-yl]amino]ethenyl]cyclohepta-1,4,6-trien-1-yl]methylidene]-4-[3-[ethyl-[(3E)-hepta-1,3-dien-2-yl]amino]hexan-2-yl]pyrazin-2-amine has a molecular weight of 596.91 g/mol, XLogP of 8.39, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[amino-[5-[1-[[(3Z,5Z)-4-ethylhepta-1,3,5-trien-2-yl]amino]ethenyl]cyclohepta-1,4,6-trien-1-yl]methylidene]-4-[3-[ethyl-[(3E)-hepta-1,3-dien-2-yl]amino]hexan-2-yl]pyrazin-2-amine is sourced from PubChem (CID 166775315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).