N'-[(Z,4Z)-4-ethylidenehept-2-en-3-yl]-N-[5-[1-[[(3E,5Z)-2-iodo-4-propylhepta-1,3,5-trien-3-yl]amino]ethylideneamino]pentyl]ethanimidamide

C28H47IN4 — CID 176532732

IUPACN'-[(Z,4Z)-4-ethylidenehept-2-en-3-yl]-N-[5-[1-[[(3E,5Z)-2-iodo-4-propylhepta-1,3,5-trien-3-yl]amino]ethylideneamino]pentyl]ethanimidamide
SMILESC=C(I)/C(N/C(C)=N/CCCCCN/C(C)=N/C(=C\C)/C(=C\C)CCC)=C(\C=C/C)CCC
InChIInChI=1S/C28H47IN4/c1-9-17-25(12-4)27(13-5)32-23(7)30-20-15-14-16-21-31-24(8)33-28(22(6)29)26(18-10-2)19-11-3/h10,12-13,18H,6,9,11,14-17,19-21H2,1-5,7-8H3,(H,30,32)(H,31,33)/b18-10-,25-12-,27-13-,28-26-
InChIKeyKEGSAWUCUQRVMM-PKHDJNRNSA-N
MW566.62 g/mol
LogP8.40
Rot. Bonds15

About N'-[(Z,4Z)-4-ethylidenehept-2-en-3-yl]-N-[5-[1-[[(3E,5Z)-2-iodo-4-propylhepta-1,3,5-trien-3-yl]amino]ethylideneamino]pentyl]ethanimidamide

N'-[(Z,4Z)-4-ethylidenehept-2-en-3-yl]-N-[5-[1-[[(3E,5Z)-2-iodo-4-propylhepta-1,3,5-trien-3-yl]amino]ethylideneamino]pentyl]ethanimidamide (PubChem CID 176532732) has the molecular formula C28H47IN4 and a molecular weight of 566.62 g/mol. Its IUPAC name is N'-[(Z,4Z)-4-ethylidenehept-2-en-3-yl]-N-[5-[1-[[(3E,5Z)-2-iodo-4-propylhepta-1,3,5-trien-3-yl]amino]ethylideneamino]pentyl]ethanimidamide.

Molecular Properties

Compound NameN'-[(Z,4Z)-4-ethylidenehept-2-en-3-yl]-N-[5-[1-[[(3E,5Z)-2-iodo-4-propylhepta-1,3,5-trien-3-yl]amino]ethylideneamino]pentyl]ethanimidamide
PubChem CID176532732
Molecular FormulaC28H47IN4
Molecular Weight566.62 g/mol
Exact Mass566.28
IUPAC NameN'-[(Z,4Z)-4-ethylidenehept-2-en-3-yl]-N-[5-[1-[[(3E,5Z)-2-iodo-4-propylhepta-1,3,5-trien-3-yl]amino]ethylideneamino]pentyl]ethanimidamide
SMILESC=C(I)/C(N/C(C)=N/CCCCCN/C(C)=N/C(=C\C)/C(=C\C)CCC)=C(\C=C/C)CCC
InChIInChI=1S/C28H47IN4/c1-9-17-25(12-4)27(13-5)32-23(7)30-20-15-14-16-21-31-24(8)33-28(22(6)29)26(18-10-2)19-11-3/h10,12-13,18H,6,9,11,14-17,19-21H2,1-5,7-8H3,(H,30,32)(H,31,33)/b18-10-,25-12-,27-13-,28-26-
InChIKeyKEGSAWUCUQRVMM-PKHDJNRNSA-N
XLogP8.40
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.62
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(Z,4Z)-4-ethylidenehept-2-en-3-yl]-N-[5-[1-[[(3E,5Z)-2-iodo-4-propylhepta-1,3,5-trien-3-yl]amino]ethylideneamino]pentyl]ethanimidamide?
The IUPAC name of N'-[(Z,4Z)-4-ethylidenehept-2-en-3-yl]-N-[5-[1-[[(3E,5Z)-2-iodo-4-propylhepta-1,3,5-trien-3-yl]amino]ethylideneamino]pentyl]ethanimidamide (CID 176532732) is N'-[(Z,4Z)-4-ethylidenehept-2-en-3-yl]-N-[5-[1-[[(3E,5Z)-2-iodo-4-propylhepta-1,3,5-trien-3-yl]amino]ethylideneamino]pentyl]ethanimidamide.
What is the SMILES notation for N'-[(Z,4Z)-4-ethylidenehept-2-en-3-yl]-N-[5-[1-[[(3E,5Z)-2-iodo-4-propylhepta-1,3,5-trien-3-yl]amino]ethylideneamino]pentyl]ethanimidamide?
The canonical SMILES for N'-[(Z,4Z)-4-ethylidenehept-2-en-3-yl]-N-[5-[1-[[(3E,5Z)-2-iodo-4-propylhepta-1,3,5-trien-3-yl]amino]ethylideneamino]pentyl]ethanimidamide is C=C(I)/C(N/C(C)=N/CCCCCN/C(C)=N/C(=C\C)/C(=C\C)CCC)=C(\C=C/C)CCC.
What is the InChIKey of N'-[(Z,4Z)-4-ethylidenehept-2-en-3-yl]-N-[5-[1-[[(3E,5Z)-2-iodo-4-propylhepta-1,3,5-trien-3-yl]amino]ethylideneamino]pentyl]ethanimidamide?
The InChIKey is KEGSAWUCUQRVMM-PKHDJNRNSA-N. The full InChI is InChI=1S/C28H47IN4/c1-9-17-25(12-4)27(13-5)32-23(7)30-20-15-14-16-21-31-24(8)33-28(22(6)29)26(18-10-2)19-11-3/h10,12-13,18H,6,9,11,14-17,19-21H2,1-5,7-8H3,(H,30,32)(H,31,33)/b18-10-,25-12-,27-13-,28-26-.
What are the key properties of N'-[(Z,4Z)-4-ethylidenehept-2-en-3-yl]-N-[5-[1-[[(3E,5Z)-2-iodo-4-propylhepta-1,3,5-trien-3-yl]amino]ethylideneamino]pentyl]ethanimidamide?
N'-[(Z,4Z)-4-ethylidenehept-2-en-3-yl]-N-[5-[1-[[(3E,5Z)-2-iodo-4-propylhepta-1,3,5-trien-3-yl]amino]ethylideneamino]pentyl]ethanimidamide has a molecular weight of 566.62 g/mol, XLogP of 8.40, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z,4Z)-4-ethylidenehept-2-en-3-yl]-N-[5-[1-[[(3E,5Z)-2-iodo-4-propylhepta-1,3,5-trien-3-yl]amino]ethylideneamino]pentyl]ethanimidamide is sourced from PubChem (CID 176532732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).