[1-[15,24-bis(N-acetyloxy-C-methylcarbonimidoyl)-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]ethylideneamino] acetate

C75H105N3O6 — CID 123309263

IUPAC[1-[15,24-bis(N-acetyloxy-C-methylcarbonimidoyl)-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]ethylideneamino] acetate
SMILESCCCCCCC1(CCCCCC)c2cc(C(C)=NOC(C)=O)ccc2-c2c1c1c(c3c2C(CCCCCC)(CCCCCC)c2cc(C(C)=NOC(C)=O)ccc2-3)C(CCCCCC)(CCCCCC)c2cc(C(C)=NOC(C)=O)ccc2-1
InChIInChI=1S/C75H105N3O6/c1-13-19-25-31-43-73(44-32-26-20-14-2)64-49-58(52(7)76-82-55(10)79)37-40-61(64)67-70(73)68-62-41-38-59(53(8)77-83-56(11)80)50-65(62)74(45-33-27-21-15-3,46-34-28-22-16-4)72(68)69-63-42-39-60(54(9)78-84-57(12)81)51-66(63)75(71(67)69,47-35-29-23-17-5)48-36-30-24-18-6/h37-42,49-51H,13-36,43-48H2,1-12H3
InChIKeyPXPYSHHQZRGYAN-UHFFFAOYSA-N
MW1144.68 g/mol
LogP21.17
Rot. Bonds36

About [1-[15,24-bis(N-acetyloxy-C-methylcarbonimidoyl)-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]ethylideneamino] acetate

[1-[15,24-bis(N-acetyloxy-C-methylcarbonimidoyl)-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]ethylideneamino] acetate (PubChem CID 123309263) has the molecular formula C75H105N3O6 and a molecular weight of 1144.68 g/mol. Its IUPAC name is [1-[15,24-bis(N-acetyloxy-C-methylcarbonimidoyl)-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]ethylideneamino] acetate.

Molecular Properties

Compound Name[1-[15,24-bis(N-acetyloxy-C-methylcarbonimidoyl)-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]ethylideneamino] acetate
PubChem CID123309263
Molecular FormulaC75H105N3O6
Molecular Weight1144.68 g/mol
Exact Mass1143.80
IUPAC Name[1-[15,24-bis(N-acetyloxy-C-methylcarbonimidoyl)-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]ethylideneamino] acetate
SMILESCCCCCCC1(CCCCCC)c2cc(C(C)=NOC(C)=O)ccc2-c2c1c1c(c3c2C(CCCCCC)(CCCCCC)c2cc(C(C)=NOC(C)=O)ccc2-3)C(CCCCCC)(CCCCCC)c2cc(C(C)=NOC(C)=O)ccc2-1
InChIInChI=1S/C75H105N3O6/c1-13-19-25-31-43-73(44-32-26-20-14-2)64-49-58(52(7)76-82-55(10)79)37-40-61(64)67-70(73)68-62-41-38-59(53(8)77-83-56(11)80)50-65(62)74(45-33-27-21-15-3,46-34-28-22-16-4)72(68)69-63-42-39-60(54(9)78-84-57(12)81)51-66(63)75(71(67)69,47-35-29-23-17-5)48-36-30-24-18-6/h37-42,49-51H,13-36,43-48H2,1-12H3
InChIKeyPXPYSHHQZRGYAN-UHFFFAOYSA-N
XLogP21.17
TPSA115.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds36
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001144.68
LogP ≤ 521.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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[1-(9,9-diethyl-7-isocyanofluoren-2-yl)ethylideneamino] acetate
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[(E)-[1-(9,9-dipropylfluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate
CID 164786886
6,15,24-tribromo-9,18,27-triethyl-9,18,27-trioctylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene
CID 148782423
1-(24-acetyl-9,9,18,18,27,27-hexahexyl-15-prop-1-en-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl)ethanone;[(Z)-1-[4-[24-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-15-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]phenyl]ethylideneamino] acetate;1-(24-acetyl-9,18,27-trihexyl-15-prop-1-en-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-6-yl)ethanone;[(E)-[(18E,27E)-18,27-bis(acetyloxyimino)-6,15,24-tris(N-ethylanilino)-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenylidene]amino] acetate
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1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione
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[(Z)-[1-[9,9-dibutyl-5-[4-[9-butyl-2-[(2Z)-2-hexanoyloxyiminopropanoyl]fluoren-9-yl]butyl]fluoren-2-yl]-1-oxopropan-2-ylidene]amino] heptanoate
CID 134185664
[(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis(methylsulfanylcarbonyloxymethyl)fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate
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[(E)-[1-[7-[(2E)-2-acetyloxyiminobutanoyl]-9,9-bis(2-methoxyethyl)fluoren-2-yl]-1-oxobutan-2-ylidene]amino] acetate
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CID 142722854

Frequently Asked Questions

What is the IUPAC name of [1-[15,24-bis(N-acetyloxy-C-methylcarbonimidoyl)-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]ethylideneamino] acetate?
The IUPAC name of [1-[15,24-bis(N-acetyloxy-C-methylcarbonimidoyl)-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]ethylideneamino] acetate (CID 123309263) is [1-[15,24-bis(N-acetyloxy-C-methylcarbonimidoyl)-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]ethylideneamino] acetate.
What is the SMILES notation for [1-[15,24-bis(N-acetyloxy-C-methylcarbonimidoyl)-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]ethylideneamino] acetate?
The canonical SMILES for [1-[15,24-bis(N-acetyloxy-C-methylcarbonimidoyl)-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]ethylideneamino] acetate is CCCCCCC1(CCCCCC)c2cc(C(C)=NOC(C)=O)ccc2-c2c1c1c(c3c2C(CCCCCC)(CCCCCC)c2cc(C(C)=NOC(C)=O)ccc2-3)C(CCCCCC)(CCCCCC)c2cc(C(C)=NOC(C)=O)ccc2-1.
What is the InChIKey of [1-[15,24-bis(N-acetyloxy-C-methylcarbonimidoyl)-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]ethylideneamino] acetate?
The InChIKey is PXPYSHHQZRGYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H105N3O6/c1-13-19-25-31-43-73(44-32-26-20-14-2)64-49-58(52(7)76-82-55(10)79)37-40-61(64)67-70(73)68-62-41-38-59(53(8)77-83-56(11)80)50-65(62)74(45-33-27-21-15-3,46-34-28-22-16-4)72(68)69-63-42-39-60(54(9)78-84-57(12)81)51-66(63)75(71(67)69,47-35-29-23-17-5)48-36-30-24-18-6/h37-42,49-51H,13-36,43-48H2,1-12H3.
What are the key properties of [1-[15,24-bis(N-acetyloxy-C-methylcarbonimidoyl)-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]ethylideneamino] acetate?
[1-[15,24-bis(N-acetyloxy-C-methylcarbonimidoyl)-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]ethylideneamino] acetate has a molecular weight of 1144.68 g/mol, XLogP of 21.17, 36 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[15,24-bis(N-acetyloxy-C-methylcarbonimidoyl)-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]ethylideneamino] acetate is sourced from PubChem (CID 123309263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).