N-[(1S)-1-amino-2-ethylidene-4-[(6S)-6-[(3E)-hexa-3,5-dien-3-yl]cyclohex-3-en-1-yl]pent-3-enyl]-N'-[2-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]ethyl]cyclohepta-1,6-diene-1-carboximidamide

C36H51N3 — CID 174316285

IUPACN-[(1S)-1-amino-2-ethylidene-4-[(6S)-6-[(3E)-hexa-3,5-dien-3-yl]cyclohex-3-en-1-yl]pent-3-enyl]-N'-[2-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]ethyl]cyclohepta-1,6-diene-1-carboximidamide
SMILESC=C/C=C(\CC)[C@H]1CC=CCC1C(C)=CC(=CC)[C@@H](N)N/C(=N/CCC1=CC=C[C@@H](C)C1)C1=CCCCC=C1
InChIInChI=1S/C36H51N3/c1-6-16-30(7-2)34-22-14-13-21-33(34)28(5)26-31(8-3)35(37)39-36(32-19-11-9-10-12-20-32)38-24-23-29-18-15-17-27(4)25-29/h6,8,11,13-20,26-27,33-35H,1,7,9-10,12,21-25,37H2,2-5H3,(H,38,39)/b28-26?,30-16+,31-8?/t27-,33?,34-,35+/m1/s1
InChIKeyXBDZEJRPMFSXLH-DNDJTXNDSA-N
MW525.83 g/mol
LogP8.84
Rot. Bonds11

About N-[(1S)-1-amino-2-ethylidene-4-[(6S)-6-[(3E)-hexa-3,5-dien-3-yl]cyclohex-3-en-1-yl]pent-3-enyl]-N'-[2-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]ethyl]cyclohepta-1,6-diene-1-carboximidamide

N-[(1S)-1-amino-2-ethylidene-4-[(6S)-6-[(3E)-hexa-3,5-dien-3-yl]cyclohex-3-en-1-yl]pent-3-enyl]-N'-[2-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]ethyl]cyclohepta-1,6-diene-1-carboximidamide (PubChem CID 174316285) has the molecular formula C36H51N3 and a molecular weight of 525.83 g/mol. Its IUPAC name is N-[(1S)-1-amino-2-ethylidene-4-[(6S)-6-[(3E)-hexa-3,5-dien-3-yl]cyclohex-3-en-1-yl]pent-3-enyl]-N'-[2-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]ethyl]cyclohepta-1,6-diene-1-carboximidamide.

Molecular Properties

Compound NameN-[(1S)-1-amino-2-ethylidene-4-[(6S)-6-[(3E)-hexa-3,5-dien-3-yl]cyclohex-3-en-1-yl]pent-3-enyl]-N'-[2-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]ethyl]cyclohepta-1,6-diene-1-carboximidamide
PubChem CID174316285
Molecular FormulaC36H51N3
Molecular Weight525.83 g/mol
Exact Mass525.41
IUPAC NameN-[(1S)-1-amino-2-ethylidene-4-[(6S)-6-[(3E)-hexa-3,5-dien-3-yl]cyclohex-3-en-1-yl]pent-3-enyl]-N'-[2-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]ethyl]cyclohepta-1,6-diene-1-carboximidamide
SMILESC=C/C=C(\CC)[C@H]1CC=CCC1C(C)=CC(=CC)[C@@H](N)N/C(=N/CCC1=CC=C[C@@H](C)C1)C1=CCCCC=C1
InChIInChI=1S/C36H51N3/c1-6-16-30(7-2)34-22-14-13-21-33(34)28(5)26-31(8-3)35(37)39-36(32-19-11-9-10-12-20-32)38-24-23-29-18-15-17-27(4)25-29/h6,8,11,13-20,26-27,33-35H,1,7,9-10,12,21-25,37H2,2-5H3,(H,38,39)/b28-26?,30-16+,31-8?/t27-,33?,34-,35+/m1/s1
InChIKeyXBDZEJRPMFSXLH-DNDJTXNDSA-N
XLogP8.84
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.83
LogP ≤ 58.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-amino-2-ethylidene-4-[(6S)-6-[(3E)-hexa-3,5-dien-3-yl]cyclohex-3-en-1-yl]pent-3-enyl]-N'-[2-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]ethyl]cyclohepta-1,6-diene-1-carboximidamide?
The IUPAC name of N-[(1S)-1-amino-2-ethylidene-4-[(6S)-6-[(3E)-hexa-3,5-dien-3-yl]cyclohex-3-en-1-yl]pent-3-enyl]-N'-[2-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]ethyl]cyclohepta-1,6-diene-1-carboximidamide (CID 174316285) is N-[(1S)-1-amino-2-ethylidene-4-[(6S)-6-[(3E)-hexa-3,5-dien-3-yl]cyclohex-3-en-1-yl]pent-3-enyl]-N'-[2-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]ethyl]cyclohepta-1,6-diene-1-carboximidamide.
What is the SMILES notation for N-[(1S)-1-amino-2-ethylidene-4-[(6S)-6-[(3E)-hexa-3,5-dien-3-yl]cyclohex-3-en-1-yl]pent-3-enyl]-N'-[2-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]ethyl]cyclohepta-1,6-diene-1-carboximidamide?
The canonical SMILES for N-[(1S)-1-amino-2-ethylidene-4-[(6S)-6-[(3E)-hexa-3,5-dien-3-yl]cyclohex-3-en-1-yl]pent-3-enyl]-N'-[2-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]ethyl]cyclohepta-1,6-diene-1-carboximidamide is C=C/C=C(\CC)[C@H]1CC=CCC1C(C)=CC(=CC)[C@@H](N)N/C(=N/CCC1=CC=C[C@@H](C)C1)C1=CCCCC=C1.
What is the InChIKey of N-[(1S)-1-amino-2-ethylidene-4-[(6S)-6-[(3E)-hexa-3,5-dien-3-yl]cyclohex-3-en-1-yl]pent-3-enyl]-N'-[2-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]ethyl]cyclohepta-1,6-diene-1-carboximidamide?
The InChIKey is XBDZEJRPMFSXLH-DNDJTXNDSA-N. The full InChI is InChI=1S/C36H51N3/c1-6-16-30(7-2)34-22-14-13-21-33(34)28(5)26-31(8-3)35(37)39-36(32-19-11-9-10-12-20-32)38-24-23-29-18-15-17-27(4)25-29/h6,8,11,13-20,26-27,33-35H,1,7,9-10,12,21-25,37H2,2-5H3,(H,38,39)/b28-26?,30-16+,31-8?/t27-,33?,34-,35+/m1/s1.
What are the key properties of N-[(1S)-1-amino-2-ethylidene-4-[(6S)-6-[(3E)-hexa-3,5-dien-3-yl]cyclohex-3-en-1-yl]pent-3-enyl]-N'-[2-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]ethyl]cyclohepta-1,6-diene-1-carboximidamide?
N-[(1S)-1-amino-2-ethylidene-4-[(6S)-6-[(3E)-hexa-3,5-dien-3-yl]cyclohex-3-en-1-yl]pent-3-enyl]-N'-[2-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]ethyl]cyclohepta-1,6-diene-1-carboximidamide has a molecular weight of 525.83 g/mol, XLogP of 8.84, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-amino-2-ethylidene-4-[(6S)-6-[(3E)-hexa-3,5-dien-3-yl]cyclohex-3-en-1-yl]pent-3-enyl]-N'-[2-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]ethyl]cyclohepta-1,6-diene-1-carboximidamide is sourced from PubChem (CID 174316285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).