4-amino-4-(aminomethyl)-1,7-didodecoxyheptane-1,7-diol

C32H68N2O4 — CID 175410347

IUPAC4-amino-4-(aminomethyl)-1,7-didodecoxyheptane-1,7-diol
SMILESCCCCCCCCCCCCOC(O)CCC(N)(CN)CCC(O)OCCCCCCCCCCCC
InChIInChI=1S/C32H68N2O4/c1-3-5-7-9-11-13-15-17-19-21-27-37-30(35)23-25-32(34,29-33)26-24-31(36)38-28-22-20-18-16-14-12-10-8-6-4-2/h30-31,35-36H,3-29,33-34H2,1-2H3
InChIKeyZIPRWVVDORXDSW-UHFFFAOYSA-N
MW544.91 g/mol
LogP7.71
Rot. Bonds31

About 4-amino-4-(aminomethyl)-1,7-didodecoxyheptane-1,7-diol

4-amino-4-(aminomethyl)-1,7-didodecoxyheptane-1,7-diol (PubChem CID 175410347) has the molecular formula C32H68N2O4 and a molecular weight of 544.91 g/mol. Its IUPAC name is 4-amino-4-(aminomethyl)-1,7-didodecoxyheptane-1,7-diol.

Molecular Properties

Compound Name4-amino-4-(aminomethyl)-1,7-didodecoxyheptane-1,7-diol
PubChem CID175410347
Molecular FormulaC32H68N2O4
Molecular Weight544.91 g/mol
Exact Mass544.52
IUPAC Name4-amino-4-(aminomethyl)-1,7-didodecoxyheptane-1,7-diol
SMILESCCCCCCCCCCCCOC(O)CCC(N)(CN)CCC(O)OCCCCCCCCCCCC
InChIInChI=1S/C32H68N2O4/c1-3-5-7-9-11-13-15-17-19-21-27-37-30(35)23-25-32(34,29-33)26-24-31(36)38-28-22-20-18-16-14-12-10-8-6-4-2/h30-31,35-36H,3-29,33-34H2,1-2H3
InChIKeyZIPRWVVDORXDSW-UHFFFAOYSA-N
XLogP7.71
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.91
LogP ≤ 57.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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1-dodecoxy-3-sulfanylpropan-1-ol
CID 170259722
1-undecoxypropan-1-ol
CID 139971923
1-heptoxypropan-1-ol
CID 19598529
2-octyldecane-1,2-diamine
CID 88831195
3-chloro-1-pentoxypropan-1-ol
CID 174943404
1-(2-heptadecoxyethoxy)hexadecan-1-ol
CID 164522855
icosoxymethanediol
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(3-dodecoxy-3-hydroxypropyl) prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(aminomethyl)-1,7-didodecoxyheptane-1,7-diol?
The IUPAC name of 4-amino-4-(aminomethyl)-1,7-didodecoxyheptane-1,7-diol (CID 175410347) is 4-amino-4-(aminomethyl)-1,7-didodecoxyheptane-1,7-diol.
What is the SMILES notation for 4-amino-4-(aminomethyl)-1,7-didodecoxyheptane-1,7-diol?
The canonical SMILES for 4-amino-4-(aminomethyl)-1,7-didodecoxyheptane-1,7-diol is CCCCCCCCCCCCOC(O)CCC(N)(CN)CCC(O)OCCCCCCCCCCCC.
What is the InChIKey of 4-amino-4-(aminomethyl)-1,7-didodecoxyheptane-1,7-diol?
The InChIKey is ZIPRWVVDORXDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H68N2O4/c1-3-5-7-9-11-13-15-17-19-21-27-37-30(35)23-25-32(34,29-33)26-24-31(36)38-28-22-20-18-16-14-12-10-8-6-4-2/h30-31,35-36H,3-29,33-34H2,1-2H3.
What are the key properties of 4-amino-4-(aminomethyl)-1,7-didodecoxyheptane-1,7-diol?
4-amino-4-(aminomethyl)-1,7-didodecoxyheptane-1,7-diol has a molecular weight of 544.91 g/mol, XLogP of 7.71, 31 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(aminomethyl)-1,7-didodecoxyheptane-1,7-diol is sourced from PubChem (CID 175410347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).