N-[(Z,3E)-2-cyclopentyl-3-ethylidene-2-nonan-4-yloct-4-enyl]-N'-ethyl-N-prop-1-en-2-ylmethanimidamide

C30H54N2 — CID 166724467

IUPACN-[(Z,3E)-2-cyclopentyl-3-ethylidene-2-nonan-4-yloct-4-enyl]-N'-ethyl-N-prop-1-en-2-ylmethanimidamide
SMILESC=C(C)N(/C=N/CC)CC(C(/C=C\CCC)=C/C)(C(CCC)CCCCC)C1CCCC1
InChIInChI=1S/C30H54N2/c1-8-13-15-20-27(11-4)30(29-22-17-18-23-29,24-32(26(6)7)25-31-12-5)28(19-10-3)21-16-14-9-2/h11,15,20,25,28-29H,6,8-10,12-14,16-19,21-24H2,1-5,7H3/b20-15-,27-11+,31-25+
InChIKeyFQQHLRMDSGLTOD-JAZSZKCHSA-N
MW442.78 g/mol
LogP9.35
Rot. Bonds17

About N-[(Z,3E)-2-cyclopentyl-3-ethylidene-2-nonan-4-yloct-4-enyl]-N'-ethyl-N-prop-1-en-2-ylmethanimidamide

N-[(Z,3E)-2-cyclopentyl-3-ethylidene-2-nonan-4-yloct-4-enyl]-N'-ethyl-N-prop-1-en-2-ylmethanimidamide (PubChem CID 166724467) has the molecular formula C30H54N2 and a molecular weight of 442.78 g/mol. Its IUPAC name is N-[(Z,3E)-2-cyclopentyl-3-ethylidene-2-nonan-4-yloct-4-enyl]-N'-ethyl-N-prop-1-en-2-ylmethanimidamide.

Molecular Properties

Compound NameN-[(Z,3E)-2-cyclopentyl-3-ethylidene-2-nonan-4-yloct-4-enyl]-N'-ethyl-N-prop-1-en-2-ylmethanimidamide
PubChem CID166724467
Molecular FormulaC30H54N2
Molecular Weight442.78 g/mol
Exact Mass442.43
IUPAC NameN-[(Z,3E)-2-cyclopentyl-3-ethylidene-2-nonan-4-yloct-4-enyl]-N'-ethyl-N-prop-1-en-2-ylmethanimidamide
SMILESC=C(C)N(/C=N/CC)CC(C(/C=C\CCC)=C/C)(C(CCC)CCCCC)C1CCCC1
InChIInChI=1S/C30H54N2/c1-8-13-15-20-27(11-4)30(29-22-17-18-23-29,24-32(26(6)7)25-31-12-5)28(19-10-3)21-16-14-9-2/h11,15,20,25,28-29H,6,8-10,12-14,16-19,21-24H2,1-5,7H3/b20-15-,27-11+,31-25+
InChIKeyFQQHLRMDSGLTOD-JAZSZKCHSA-N
XLogP9.35
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.78
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z,3E)-2-cyclopentyl-3-ethylidene-2-nonan-4-yloct-4-enyl]-N'-ethyl-N-prop-1-en-2-ylmethanimidamide?
The IUPAC name of N-[(Z,3E)-2-cyclopentyl-3-ethylidene-2-nonan-4-yloct-4-enyl]-N'-ethyl-N-prop-1-en-2-ylmethanimidamide (CID 166724467) is N-[(Z,3E)-2-cyclopentyl-3-ethylidene-2-nonan-4-yloct-4-enyl]-N'-ethyl-N-prop-1-en-2-ylmethanimidamide.
What is the SMILES notation for N-[(Z,3E)-2-cyclopentyl-3-ethylidene-2-nonan-4-yloct-4-enyl]-N'-ethyl-N-prop-1-en-2-ylmethanimidamide?
The canonical SMILES for N-[(Z,3E)-2-cyclopentyl-3-ethylidene-2-nonan-4-yloct-4-enyl]-N'-ethyl-N-prop-1-en-2-ylmethanimidamide is C=C(C)N(/C=N/CC)CC(C(/C=C\CCC)=C/C)(C(CCC)CCCCC)C1CCCC1.
What is the InChIKey of N-[(Z,3E)-2-cyclopentyl-3-ethylidene-2-nonan-4-yloct-4-enyl]-N'-ethyl-N-prop-1-en-2-ylmethanimidamide?
The InChIKey is FQQHLRMDSGLTOD-JAZSZKCHSA-N. The full InChI is InChI=1S/C30H54N2/c1-8-13-15-20-27(11-4)30(29-22-17-18-23-29,24-32(26(6)7)25-31-12-5)28(19-10-3)21-16-14-9-2/h11,15,20,25,28-29H,6,8-10,12-14,16-19,21-24H2,1-5,7H3/b20-15-,27-11+,31-25+.
What are the key properties of N-[(Z,3E)-2-cyclopentyl-3-ethylidene-2-nonan-4-yloct-4-enyl]-N'-ethyl-N-prop-1-en-2-ylmethanimidamide?
N-[(Z,3E)-2-cyclopentyl-3-ethylidene-2-nonan-4-yloct-4-enyl]-N'-ethyl-N-prop-1-en-2-ylmethanimidamide has a molecular weight of 442.78 g/mol, XLogP of 9.35, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z,3E)-2-cyclopentyl-3-ethylidene-2-nonan-4-yloct-4-enyl]-N'-ethyl-N-prop-1-en-2-ylmethanimidamide is sourced from PubChem (CID 166724467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).