1-O-[2-[[4-(dimethylamino)butyl-nonanoylamino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] 8-O-heptadecan-9-yl octanedioate

C62H118N2O7 — CID 171658621

IUPAC1-O-[2-[[4-(dimethylamino)butyl-nonanoylamino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] 8-O-heptadecan-9-yl octanedioate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CN(CCCCN(C)C)C(=O)CCCCCCCC
InChIInChI=1S/C62H118N2O7/c1-7-11-15-19-23-24-25-26-27-28-29-30-31-35-41-49-60(66)69-55-57(54-64(53-45-44-52-63(5)6)59(65)48-40-34-22-18-14-10-4)56-70-61(67)50-42-36-37-43-51-62(68)71-58(46-38-32-20-16-12-8-2)47-39-33-21-17-13-9-3/h26-27,57-58H,7-25,28-56H2,1-6H3/b27-26-
InChIKeyIQVWHSGMGWRHCH-RQZHXJHFSA-N
MW1003.63 g/mol
LogP17.40
Rot. Bonds55

About 1-O-[2-[[4-(dimethylamino)butyl-nonanoylamino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] 8-O-heptadecan-9-yl octanedioate

1-O-[2-[[4-(dimethylamino)butyl-nonanoylamino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] 8-O-heptadecan-9-yl octanedioate (PubChem CID 171658621) has the molecular formula C62H118N2O7 and a molecular weight of 1003.63 g/mol. Its IUPAC name is 1-O-[2-[[4-(dimethylamino)butyl-nonanoylamino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] 8-O-heptadecan-9-yl octanedioate.

Molecular Properties

Compound Name1-O-[2-[[4-(dimethylamino)butyl-nonanoylamino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] 8-O-heptadecan-9-yl octanedioate
PubChem CID171658621
Molecular FormulaC62H118N2O7
Molecular Weight1003.63 g/mol
Exact Mass1002.89
IUPAC Name1-O-[2-[[4-(dimethylamino)butyl-nonanoylamino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] 8-O-heptadecan-9-yl octanedioate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CN(CCCCN(C)C)C(=O)CCCCCCCC
InChIInChI=1S/C62H118N2O7/c1-7-11-15-19-23-24-25-26-27-28-29-30-31-35-41-49-60(66)69-55-57(54-64(53-45-44-52-63(5)6)59(65)48-40-34-22-18-14-10-4)56-70-61(67)50-42-36-37-43-51-62(68)71-58(46-38-32-20-16-12-8-2)47-39-33-21-17-13-9-3/h26-27,57-58H,7-25,28-56H2,1-6H3/b27-26-
InChIKeyIQVWHSGMGWRHCH-RQZHXJHFSA-N
XLogP17.40
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds55
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.63
LogP ≤ 517.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-O-[2-[[3-(dimethylamino)propyl-octanoylamino]methyl]-3-(8-oxo-8-pentadecan-7-yloxyoctanoyl)oxypropyl] 8-O-pentadecan-7-yl octanedioate
CID 171658989
[2-[[[(Z)-dec-4-enoyl]-[3-(dimethylamino)propyl]amino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 171658640
[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate
CID 122429890
1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate
CID 175901869
[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate;methane
CID 157466500
[(6Z,9Z,12Z,26Z,29Z,32Z)-octatriaconta-6,9,12,26,29,32-hexaen-19-yl] 5-(dimethylamino)pentanoate
CID 139380835
ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate
CID 123151918
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 1-O-(2-hexyldecyl) nonanedioate
CID 175901714
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[[4-(dimethylamino)butyl-nonanoylamino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] 8-O-heptadecan-9-yl octanedioate?
The IUPAC name of 1-O-[2-[[4-(dimethylamino)butyl-nonanoylamino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] 8-O-heptadecan-9-yl octanedioate (CID 171658621) is 1-O-[2-[[4-(dimethylamino)butyl-nonanoylamino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] 8-O-heptadecan-9-yl octanedioate.
What is the SMILES notation for 1-O-[2-[[4-(dimethylamino)butyl-nonanoylamino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] 8-O-heptadecan-9-yl octanedioate?
The canonical SMILES for 1-O-[2-[[4-(dimethylamino)butyl-nonanoylamino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] 8-O-heptadecan-9-yl octanedioate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CN(CCCCN(C)C)C(=O)CCCCCCCC.
What is the InChIKey of 1-O-[2-[[4-(dimethylamino)butyl-nonanoylamino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] 8-O-heptadecan-9-yl octanedioate?
The InChIKey is IQVWHSGMGWRHCH-RQZHXJHFSA-N. The full InChI is InChI=1S/C62H118N2O7/c1-7-11-15-19-23-24-25-26-27-28-29-30-31-35-41-49-60(66)69-55-57(54-64(53-45-44-52-63(5)6)59(65)48-40-34-22-18-14-10-4)56-70-61(67)50-42-36-37-43-51-62(68)71-58(46-38-32-20-16-12-8-2)47-39-33-21-17-13-9-3/h26-27,57-58H,7-25,28-56H2,1-6H3/b27-26-.
What are the key properties of 1-O-[2-[[4-(dimethylamino)butyl-nonanoylamino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] 8-O-heptadecan-9-yl octanedioate?
1-O-[2-[[4-(dimethylamino)butyl-nonanoylamino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] 8-O-heptadecan-9-yl octanedioate has a molecular weight of 1003.63 g/mol, XLogP of 17.40, 55 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[[4-(dimethylamino)butyl-nonanoylamino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] 8-O-heptadecan-9-yl octanedioate is sourced from PubChem (CID 171658621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).