2-[2-[1,7-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)heptan-4-ylamino]ethylamino]propane-1,3-diol

C30H56N2O2 — CID 21390620

IUPAC2-[2-[1,7-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)heptan-4-ylamino]ethylamino]propane-1,3-diol
SMILESCC1(C)C2CCC(C2)C1CCCC(CCCC1C2CCC(C2)C1(C)C)NCCNC(CO)CO
InChIInChI=1S/C30H56N2O2/c1-29(2)23-13-11-21(17-23)27(29)9-5-7-25(31-15-16-32-26(19-33)20-34)8-6-10-28-22-12-14-24(18-22)30(28,3)4/h21-28,31-34H,5-20H2,1-4H3
InChIKeyFSXMXHCUHDJLTN-UHFFFAOYSA-N
MW476.79 g/mol
LogP5.37
Rot. Bonds15

About 2-[2-[1,7-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)heptan-4-ylamino]ethylamino]propane-1,3-diol

2-[2-[1,7-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)heptan-4-ylamino]ethylamino]propane-1,3-diol (PubChem CID 21390620) has the molecular formula C30H56N2O2 and a molecular weight of 476.79 g/mol. Its IUPAC name is 2-[2-[1,7-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)heptan-4-ylamino]ethylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-[2-[1,7-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)heptan-4-ylamino]ethylamino]propane-1,3-diol
PubChem CID21390620
Molecular FormulaC30H56N2O2
Molecular Weight476.79 g/mol
Exact Mass476.43
IUPAC Name2-[2-[1,7-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)heptan-4-ylamino]ethylamino]propane-1,3-diol
SMILESCC1(C)C2CCC(C2)C1CCCC(CCCC1C2CCC(C2)C1(C)C)NCCNC(CO)CO
InChIInChI=1S/C30H56N2O2/c1-29(2)23-13-11-21(17-23)27(29)9-5-7-25(31-15-16-32-26(19-33)20-34)8-6-10-28-22-12-14-24(18-22)30(28,3)4/h21-28,31-34H,5-20H2,1-4H3
InChIKeyFSXMXHCUHDJLTN-UHFFFAOYSA-N
XLogP5.37
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.79
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1,7-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)heptan-4-ylamino]ethylamino]propane-1,3-diol?
The IUPAC name of 2-[2-[1,7-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)heptan-4-ylamino]ethylamino]propane-1,3-diol (CID 21390620) is 2-[2-[1,7-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)heptan-4-ylamino]ethylamino]propane-1,3-diol.
What is the SMILES notation for 2-[2-[1,7-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)heptan-4-ylamino]ethylamino]propane-1,3-diol?
The canonical SMILES for 2-[2-[1,7-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)heptan-4-ylamino]ethylamino]propane-1,3-diol is CC1(C)C2CCC(C2)C1CCCC(CCCC1C2CCC(C2)C1(C)C)NCCNC(CO)CO.
What is the InChIKey of 2-[2-[1,7-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)heptan-4-ylamino]ethylamino]propane-1,3-diol?
The InChIKey is FSXMXHCUHDJLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56N2O2/c1-29(2)23-13-11-21(17-23)27(29)9-5-7-25(31-15-16-32-26(19-33)20-34)8-6-10-28-22-12-14-24(18-22)30(28,3)4/h21-28,31-34H,5-20H2,1-4H3.
What are the key properties of 2-[2-[1,7-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)heptan-4-ylamino]ethylamino]propane-1,3-diol?
2-[2-[1,7-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)heptan-4-ylamino]ethylamino]propane-1,3-diol has a molecular weight of 476.79 g/mol, XLogP of 5.37, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1,7-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)heptan-4-ylamino]ethylamino]propane-1,3-diol is sourced from PubChem (CID 21390620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).