(2S,6R)-N,N-dimethyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatetracyclo[5.4.0.01,10.02,6]undecan-9-amine

C47H81NO2 — CID 71217401

IUPAC(2S,6R)-N,N-dimethyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatetracyclo[5.4.0.01,10.02,6]undecan-9-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@@H]2C3CC(N(C)C)C4CC43[C@@H]2O1
InChIInChI=1S/C47H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-46(49-44-41-39-43(48(3)4)42-40-47(41,42)45(44)50-46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41-45H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-/t41?,42?,43?,44-,45-,47?/m1/s1
InChIKeyCZNIFBDLODZAJI-UZHJIHDOSA-N
MW692.17 g/mol
LogP13.84
Rot. Bonds31

About (2S,6R)-N,N-dimethyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatetracyclo[5.4.0.01,10.02,6]undecan-9-amine

(2S,6R)-N,N-dimethyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatetracyclo[5.4.0.01,10.02,6]undecan-9-amine (PubChem CID 71217401) has the molecular formula C47H81NO2 and a molecular weight of 692.17 g/mol. Its IUPAC name is (2S,6R)-N,N-dimethyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatetracyclo[5.4.0.01,10.02,6]undecan-9-amine.

Molecular Properties

Compound Name(2S,6R)-N,N-dimethyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatetracyclo[5.4.0.01,10.02,6]undecan-9-amine
PubChem CID71217401
Molecular FormulaC47H81NO2
Molecular Weight692.17 g/mol
Exact Mass691.63
IUPAC Name(2S,6R)-N,N-dimethyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatetracyclo[5.4.0.01,10.02,6]undecan-9-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@@H]2C3CC(N(C)C)C4CC43[C@@H]2O1
InChIInChI=1S/C47H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-46(49-44-41-39-43(48(3)4)42-40-47(41,42)45(44)50-46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41-45H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-/t41?,42?,43?,44-,45-,47?/m1/s1
InChIKeyCZNIFBDLODZAJI-UZHJIHDOSA-N
XLogP13.84
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.17
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,6R)-N,N-dimethyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatetracyclo[5.4.0.01,10.02,6]undecan-9-amine with MolForge

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Related Compounds

(1R,2R,6S,7S,8R)-N,N-dimethyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatricyclo[5.2.1.02,6]decan-8-amine
CID 71467216
N,N-dimethyl-2-octadeca-9,12-dienyl-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
CID 75152529
(3aR,6aS)-N,N-dimethyl-2,2-bis[(9Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
CID 175819685
(3aR,5S,7aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-amine
CID 46219400
(3aS,5S,7aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-amine
CID 46219015
(1R,2R,6S,7S)-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatricyclo[5.3.0.02,6]decane
CID 58069751
2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;N,N-dimethylmethanamine
CID 143992121
1-[(6S,6aS)-4-methoxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N,N-dimethylmethanamine
CID 67475998
2-[(9Z,12Z)-icosa-9,12-dienyl]-5-methyl-2-[(5Z,8Z,11Z)-octadeca-5,8,11-trienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 58069669
(3aS,6aS)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 58069863
(3aS,5S,6R,7aS)-5,6-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 58069535
(3aS,6aR)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
CID 129287499

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-N,N-dimethyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatetracyclo[5.4.0.01,10.02,6]undecan-9-amine?
The IUPAC name of (2S,6R)-N,N-dimethyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatetracyclo[5.4.0.01,10.02,6]undecan-9-amine (CID 71217401) is (2S,6R)-N,N-dimethyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatetracyclo[5.4.0.01,10.02,6]undecan-9-amine.
What is the SMILES notation for (2S,6R)-N,N-dimethyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatetracyclo[5.4.0.01,10.02,6]undecan-9-amine?
The canonical SMILES for (2S,6R)-N,N-dimethyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatetracyclo[5.4.0.01,10.02,6]undecan-9-amine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@@H]2C3CC(N(C)C)C4CC43[C@@H]2O1.
What is the InChIKey of (2S,6R)-N,N-dimethyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatetracyclo[5.4.0.01,10.02,6]undecan-9-amine?
The InChIKey is CZNIFBDLODZAJI-UZHJIHDOSA-N. The full InChI is InChI=1S/C47H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-46(49-44-41-39-43(48(3)4)42-40-47(41,42)45(44)50-46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41-45H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-/t41?,42?,43?,44-,45-,47?/m1/s1.
What are the key properties of (2S,6R)-N,N-dimethyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatetracyclo[5.4.0.01,10.02,6]undecan-9-amine?
(2S,6R)-N,N-dimethyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatetracyclo[5.4.0.01,10.02,6]undecan-9-amine has a molecular weight of 692.17 g/mol, XLogP of 13.84, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-N,N-dimethyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatetracyclo[5.4.0.01,10.02,6]undecan-9-amine is sourced from PubChem (CID 71217401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).