2-[[N-(diaminomethylidene)carbamimidoyl]-(2-octadec-9-enoyloxyethyl)amino]ethyl octadec-9-enoate

C42H79N5O4 — CID 54093167

IUPAC2-[[N-(diaminomethylidene)carbamimidoyl]-(2-octadec-9-enoyloxyethyl)amino]ethyl octadec-9-enoate
SMILES[H]/N=C(\N=C(N)N)N(CCOC(=O)CCCCCCCC=CCCCCCCCC)CCOC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C42H79N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(48)50-37-35-47(42(45)46-41(43)44)36-38-51-40(49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-38H2,1-2H3,(H5,43,44,45,46)
InChIKeyMVHCBJSBOSWMAX-UHFFFAOYSA-N
MW718.13 g/mol
LogP10.66
Rot. Bonds36

About 2-[[N-(diaminomethylidene)carbamimidoyl]-(2-octadec-9-enoyloxyethyl)amino]ethyl octadec-9-enoate

2-[[N-(diaminomethylidene)carbamimidoyl]-(2-octadec-9-enoyloxyethyl)amino]ethyl octadec-9-enoate (PubChem CID 54093167) has the molecular formula C42H79N5O4 and a molecular weight of 718.13 g/mol. Its IUPAC name is 2-[[N-(diaminomethylidene)carbamimidoyl]-(2-octadec-9-enoyloxyethyl)amino]ethyl octadec-9-enoate.

Molecular Properties

Compound Name2-[[N-(diaminomethylidene)carbamimidoyl]-(2-octadec-9-enoyloxyethyl)amino]ethyl octadec-9-enoate
PubChem CID54093167
Molecular FormulaC42H79N5O4
Molecular Weight718.13 g/mol
Exact Mass717.61
IUPAC Name2-[[N-(diaminomethylidene)carbamimidoyl]-(2-octadec-9-enoyloxyethyl)amino]ethyl octadec-9-enoate
SMILES[H]/N=C(\N=C(N)N)N(CCOC(=O)CCCCCCCC=CCCCCCCCC)CCOC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C42H79N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(48)50-37-35-47(42(45)46-41(43)44)36-38-51-40(49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-38H2,1-2H3,(H5,43,44,45,46)
InChIKeyMVHCBJSBOSWMAX-UHFFFAOYSA-N
XLogP10.66
TPSA144.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.13
LogP ≤ 510.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[carbamimidoyl(methyl)amino]ethyl (E)-docos-13-enoate
CID 42643653
2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 173188772
propyl octadec-12-enoate
CID 123380222
tetracosyl (Z)-icos-11-enoate
CID 72710761
butyl (Z)-docos-13-enoate
CID 6436513
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
propyl (E)-octadec-9-enoate
CID 5463340
butyl tetradec-6-enoate
CID 123290881
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(diaminomethylidene)carbamimidoyl]-(2-octadec-9-enoyloxyethyl)amino]ethyl octadec-9-enoate?
The IUPAC name of 2-[[N-(diaminomethylidene)carbamimidoyl]-(2-octadec-9-enoyloxyethyl)amino]ethyl octadec-9-enoate (CID 54093167) is 2-[[N-(diaminomethylidene)carbamimidoyl]-(2-octadec-9-enoyloxyethyl)amino]ethyl octadec-9-enoate.
What is the SMILES notation for 2-[[N-(diaminomethylidene)carbamimidoyl]-(2-octadec-9-enoyloxyethyl)amino]ethyl octadec-9-enoate?
The canonical SMILES for 2-[[N-(diaminomethylidene)carbamimidoyl]-(2-octadec-9-enoyloxyethyl)amino]ethyl octadec-9-enoate is [H]/N=C(\N=C(N)N)N(CCOC(=O)CCCCCCCC=CCCCCCCCC)CCOC(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of 2-[[N-(diaminomethylidene)carbamimidoyl]-(2-octadec-9-enoyloxyethyl)amino]ethyl octadec-9-enoate?
The InChIKey is MVHCBJSBOSWMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H79N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(48)50-37-35-47(42(45)46-41(43)44)36-38-51-40(49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-38H2,1-2H3,(H5,43,44,45,46).
What are the key properties of 2-[[N-(diaminomethylidene)carbamimidoyl]-(2-octadec-9-enoyloxyethyl)amino]ethyl octadec-9-enoate?
2-[[N-(diaminomethylidene)carbamimidoyl]-(2-octadec-9-enoyloxyethyl)amino]ethyl octadec-9-enoate has a molecular weight of 718.13 g/mol, XLogP of 10.66, 36 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(diaminomethylidene)carbamimidoyl]-(2-octadec-9-enoyloxyethyl)amino]ethyl octadec-9-enoate is sourced from PubChem (CID 54093167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).