4-(6-amino-4-methylheptyl)-8-[[1,4-dihydroxy-5-[(1-hydroxy-2,4-dimethylpentyl)amino]-3-methylidene-2-pentyloctyl]amino]-6-methylideneundecane-3,7-diol

C41H83N3O5 — CID 91143535

IUPAC4-(6-amino-4-methylheptyl)-8-[[1,4-dihydroxy-5-[(1-hydroxy-2,4-dimethylpentyl)amino]-3-methylidene-2-pentyloctyl]amino]-6-methylideneundecane-3,7-diol
SMILESC=C(CC(CCCC(C)CC(C)N)C(O)CC)C(O)C(CCC)NC(O)C(CCCCC)C(=C)C(O)C(CCC)NC(O)C(C)CC(C)C
InChIInChI=1S/C41H83N3O5/c1-12-16-17-23-34(32(11)39(47)36(20-14-3)43-40(48)30(9)24-27(5)6)41(49)44-35(19-13-2)38(46)29(8)26-33(37(45)15-4)22-18-21-28(7)25-31(10)42/h27-28,30-31,33-41,43-49H,8,11-26,42H2,1-7,9-10H3
InChIKeyVEZIARLLTOPFAK-UHFFFAOYSA-N
MW698.13 g/mol
LogP7.17
Rot. Bonds31

About 4-(6-amino-4-methylheptyl)-8-[[1,4-dihydroxy-5-[(1-hydroxy-2,4-dimethylpentyl)amino]-3-methylidene-2-pentyloctyl]amino]-6-methylideneundecane-3,7-diol

4-(6-amino-4-methylheptyl)-8-[[1,4-dihydroxy-5-[(1-hydroxy-2,4-dimethylpentyl)amino]-3-methylidene-2-pentyloctyl]amino]-6-methylideneundecane-3,7-diol (PubChem CID 91143535) has the molecular formula C41H83N3O5 and a molecular weight of 698.13 g/mol. Its IUPAC name is 4-(6-amino-4-methylheptyl)-8-[[1,4-dihydroxy-5-[(1-hydroxy-2,4-dimethylpentyl)amino]-3-methylidene-2-pentyloctyl]amino]-6-methylideneundecane-3,7-diol.

Molecular Properties

Compound Name4-(6-amino-4-methylheptyl)-8-[[1,4-dihydroxy-5-[(1-hydroxy-2,4-dimethylpentyl)amino]-3-methylidene-2-pentyloctyl]amino]-6-methylideneundecane-3,7-diol
PubChem CID91143535
Molecular FormulaC41H83N3O5
Molecular Weight698.13 g/mol
Exact Mass697.63
IUPAC Name4-(6-amino-4-methylheptyl)-8-[[1,4-dihydroxy-5-[(1-hydroxy-2,4-dimethylpentyl)amino]-3-methylidene-2-pentyloctyl]amino]-6-methylideneundecane-3,7-diol
SMILESC=C(CC(CCCC(C)CC(C)N)C(O)CC)C(O)C(CCC)NC(O)C(CCCCC)C(=C)C(O)C(CCC)NC(O)C(C)CC(C)C
InChIInChI=1S/C41H83N3O5/c1-12-16-17-23-34(32(11)39(47)36(20-14-3)43-40(48)30(9)24-27(5)6)41(49)44-35(19-13-2)38(46)29(8)26-33(37(45)15-4)22-18-21-28(7)25-31(10)42/h27-28,30-31,33-41,43-49H,8,11-26,42H2,1-7,9-10H3
InChIKeyVEZIARLLTOPFAK-UHFFFAOYSA-N
XLogP7.17
TPSA151.23 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.13
LogP ≤ 57.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(6-amino-4-methylheptyl)-8-[[1,4-dihydroxy-5-[(1-hydroxy-2,4-dimethylpentyl)amino]-3-methylidene-2-pentyloctyl]amino]-6-methylideneundecane-3,7-diol with MolForge

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Related Compounds

10-Amino-5-[[[1-hydroxy-2-methyl-5-(propan-2-ylamino)pentyl]amino]methyl]-3-methylideneundecan-4-ol
CID 91417760

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-4-methylheptyl)-8-[[1,4-dihydroxy-5-[(1-hydroxy-2,4-dimethylpentyl)amino]-3-methylidene-2-pentyloctyl]amino]-6-methylideneundecane-3,7-diol?
The IUPAC name of 4-(6-amino-4-methylheptyl)-8-[[1,4-dihydroxy-5-[(1-hydroxy-2,4-dimethylpentyl)amino]-3-methylidene-2-pentyloctyl]amino]-6-methylideneundecane-3,7-diol (CID 91143535) is 4-(6-amino-4-methylheptyl)-8-[[1,4-dihydroxy-5-[(1-hydroxy-2,4-dimethylpentyl)amino]-3-methylidene-2-pentyloctyl]amino]-6-methylideneundecane-3,7-diol.
What is the SMILES notation for 4-(6-amino-4-methylheptyl)-8-[[1,4-dihydroxy-5-[(1-hydroxy-2,4-dimethylpentyl)amino]-3-methylidene-2-pentyloctyl]amino]-6-methylideneundecane-3,7-diol?
The canonical SMILES for 4-(6-amino-4-methylheptyl)-8-[[1,4-dihydroxy-5-[(1-hydroxy-2,4-dimethylpentyl)amino]-3-methylidene-2-pentyloctyl]amino]-6-methylideneundecane-3,7-diol is C=C(CC(CCCC(C)CC(C)N)C(O)CC)C(O)C(CCC)NC(O)C(CCCCC)C(=C)C(O)C(CCC)NC(O)C(C)CC(C)C.
What is the InChIKey of 4-(6-amino-4-methylheptyl)-8-[[1,4-dihydroxy-5-[(1-hydroxy-2,4-dimethylpentyl)amino]-3-methylidene-2-pentyloctyl]amino]-6-methylideneundecane-3,7-diol?
The InChIKey is VEZIARLLTOPFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H83N3O5/c1-12-16-17-23-34(32(11)39(47)36(20-14-3)43-40(48)30(9)24-27(5)6)41(49)44-35(19-13-2)38(46)29(8)26-33(37(45)15-4)22-18-21-28(7)25-31(10)42/h27-28,30-31,33-41,43-49H,8,11-26,42H2,1-7,9-10H3.
What are the key properties of 4-(6-amino-4-methylheptyl)-8-[[1,4-dihydroxy-5-[(1-hydroxy-2,4-dimethylpentyl)amino]-3-methylidene-2-pentyloctyl]amino]-6-methylideneundecane-3,7-diol?
4-(6-amino-4-methylheptyl)-8-[[1,4-dihydroxy-5-[(1-hydroxy-2,4-dimethylpentyl)amino]-3-methylidene-2-pentyloctyl]amino]-6-methylideneundecane-3,7-diol has a molecular weight of 698.13 g/mol, XLogP of 7.17, 31 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-4-methylheptyl)-8-[[1,4-dihydroxy-5-[(1-hydroxy-2,4-dimethylpentyl)amino]-3-methylidene-2-pentyloctyl]amino]-6-methylideneundecane-3,7-diol is sourced from PubChem (CID 91143535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).