1-O-[3-(dimethylamino)propyl] 4-O-undec-10-enyl 2-[2,3-di(tetradecoxy)propoxycarbonylamino]butanedioate

C52H100N2O8 — CID 177270031

IUPAC1-O-[3-(dimethylamino)propyl] 4-O-undec-10-enyl 2-[2,3-di(tetradecoxy)propoxycarbonylamino]butanedioate
SMILESC=CCCCCCCCCCOC(=O)CC(NC(=O)OCC(COCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC)C(=O)OCCCN(C)C
InChIInChI=1S/C52H100N2O8/c1-6-9-12-15-18-21-23-25-28-30-33-36-41-58-46-48(59-42-37-34-31-29-26-24-22-19-16-13-10-7-2)47-62-52(57)53-49(51(56)61-44-39-40-54(4)5)45-50(55)60-43-38-35-32-27-20-17-14-11-8-3/h8,48-49H,3,6-7,9-47H2,1-2,4-5H3,(H,53,57)
InChIKeyDMVUOLKHJWBRQT-UHFFFAOYSA-N
MW881.38 g/mol
LogP13.62
Rot. Bonds49

About 1-O-[3-(dimethylamino)propyl] 4-O-undec-10-enyl 2-[2,3-di(tetradecoxy)propoxycarbonylamino]butanedioate

1-O-[3-(dimethylamino)propyl] 4-O-undec-10-enyl 2-[2,3-di(tetradecoxy)propoxycarbonylamino]butanedioate (PubChem CID 177270031) has the molecular formula C52H100N2O8 and a molecular weight of 881.38 g/mol. Its IUPAC name is 1-O-[3-(dimethylamino)propyl] 4-O-undec-10-enyl 2-[2,3-di(tetradecoxy)propoxycarbonylamino]butanedioate.

Molecular Properties

Compound Name1-O-[3-(dimethylamino)propyl] 4-O-undec-10-enyl 2-[2,3-di(tetradecoxy)propoxycarbonylamino]butanedioate
PubChem CID177270031
Molecular FormulaC52H100N2O8
Molecular Weight881.38 g/mol
Exact Mass880.75
IUPAC Name1-O-[3-(dimethylamino)propyl] 4-O-undec-10-enyl 2-[2,3-di(tetradecoxy)propoxycarbonylamino]butanedioate
SMILESC=CCCCCCCCCCOC(=O)CC(NC(=O)OCC(COCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC)C(=O)OCCCN(C)C
InChIInChI=1S/C52H100N2O8/c1-6-9-12-15-18-21-23-25-28-30-33-36-41-58-46-48(59-42-37-34-31-29-26-24-22-19-16-13-10-7-2)47-62-52(57)53-49(51(56)61-44-39-40-54(4)5)45-50(55)60-43-38-35-32-27-20-17-14-11-8-3/h8,48-49H,3,6-7,9-47H2,1-2,4-5H3,(H,53,57)
InChIKeyDMVUOLKHJWBRQT-UHFFFAOYSA-N
XLogP13.62
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds49
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.38
LogP ≤ 513.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,3-bis(octadec-9-enoxy)propyl 3-(dimethylamino)propanoate
CID 54294856
1-[3-(3-hexadecoxy-2-hex-5-enoxypropyl)peroxy-2-hex-5-enoxypropoxy]hexadecane
CID 174471025
heptadecyl 2-(prop-2-enoxycarbonylamino)hexanoate
CID 91725598
dodecyl 2-(prop-2-enoxycarbonylamino)octanoate
CID 91732520
hexyl 2-(prop-2-enoxycarbonylamino)pent-4-enoate
CID 91721396
nonyl 2-(prop-2-enoxycarbonylamino)pentanoate
CID 91722486
pentyl 2-(octoxycarbonylamino)pent-4-enoate
CID 91736081
pentyl 2-(hexoxycarbonylamino)pent-4-enoate
CID 91691970
2,3-bis[(Z)-octadec-9-enoxy]propyl N-[2-(diethylamino)ethyl]carbamate
CID 87497893
2-aminoethyl [(2R)-3-dodecoxy-2-hex-5-enoxypropyl] hydrogen phosphate
CID 87317256
pentadecyl 2-(butoxycarbonylamino)pent-4-enoate
CID 91725441
heptadecyl 2-(butoxycarbonylamino)pent-4-enoate
CID 91725443

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-(dimethylamino)propyl] 4-O-undec-10-enyl 2-[2,3-di(tetradecoxy)propoxycarbonylamino]butanedioate?
The IUPAC name of 1-O-[3-(dimethylamino)propyl] 4-O-undec-10-enyl 2-[2,3-di(tetradecoxy)propoxycarbonylamino]butanedioate (CID 177270031) is 1-O-[3-(dimethylamino)propyl] 4-O-undec-10-enyl 2-[2,3-di(tetradecoxy)propoxycarbonylamino]butanedioate.
What is the SMILES notation for 1-O-[3-(dimethylamino)propyl] 4-O-undec-10-enyl 2-[2,3-di(tetradecoxy)propoxycarbonylamino]butanedioate?
The canonical SMILES for 1-O-[3-(dimethylamino)propyl] 4-O-undec-10-enyl 2-[2,3-di(tetradecoxy)propoxycarbonylamino]butanedioate is C=CCCCCCCCCCOC(=O)CC(NC(=O)OCC(COCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC)C(=O)OCCCN(C)C.
What is the InChIKey of 1-O-[3-(dimethylamino)propyl] 4-O-undec-10-enyl 2-[2,3-di(tetradecoxy)propoxycarbonylamino]butanedioate?
The InChIKey is DMVUOLKHJWBRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H100N2O8/c1-6-9-12-15-18-21-23-25-28-30-33-36-41-58-46-48(59-42-37-34-31-29-26-24-22-19-16-13-10-7-2)47-62-52(57)53-49(51(56)61-44-39-40-54(4)5)45-50(55)60-43-38-35-32-27-20-17-14-11-8-3/h8,48-49H,3,6-7,9-47H2,1-2,4-5H3,(H,53,57).
What are the key properties of 1-O-[3-(dimethylamino)propyl] 4-O-undec-10-enyl 2-[2,3-di(tetradecoxy)propoxycarbonylamino]butanedioate?
1-O-[3-(dimethylamino)propyl] 4-O-undec-10-enyl 2-[2,3-di(tetradecoxy)propoxycarbonylamino]butanedioate has a molecular weight of 881.38 g/mol, XLogP of 13.62, 49 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-(dimethylamino)propyl] 4-O-undec-10-enyl 2-[2,3-di(tetradecoxy)propoxycarbonylamino]butanedioate is sourced from PubChem (CID 177270031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).