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

C22H47N3O2 — CID 91417760

IUPAC10-amino-5-[[[1-hydroxy-2-methyl-5-(propan-2-ylamino)pentyl]amino]methyl]-3-methylideneundecan-4-ol
SMILESC=C(CC)C(O)C(CCCCC(C)N)CNC(O)C(C)CCCNC(C)C
InChIInChI=1S/C22H47N3O2/c1-7-17(4)21(26)20(13-9-8-12-19(6)23)15-25-22(27)18(5)11-10-14-24-16(2)3/h16,18-22,24-27H,4,7-15,23H2,1-3,5-6H3
InChIKeyCTSSIPMFKSNEQT-UHFFFAOYSA-N
MW385.64 g/mol
LogP3.16
Rot. Bonds17

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

10-amino-5-[[[1-hydroxy-2-methyl-5-(propan-2-ylamino)pentyl]amino]methyl]-3-methylideneundecan-4-ol (PubChem CID 91417760) has the molecular formula C22H47N3O2 and a molecular weight of 385.64 g/mol. Its IUPAC name is 10-amino-5-[[[1-hydroxy-2-methyl-5-(propan-2-ylamino)pentyl]amino]methyl]-3-methylideneundecan-4-ol.

Molecular Properties

Compound Name10-amino-5-[[[1-hydroxy-2-methyl-5-(propan-2-ylamino)pentyl]amino]methyl]-3-methylideneundecan-4-ol
PubChem CID91417760
Molecular FormulaC22H47N3O2
Molecular Weight385.64 g/mol
Exact Mass385.37
IUPAC Name10-amino-5-[[[1-hydroxy-2-methyl-5-(propan-2-ylamino)pentyl]amino]methyl]-3-methylideneundecan-4-ol
SMILESC=C(CC)C(O)C(CCCCC(C)N)CNC(O)C(C)CCCNC(C)C
InChIInChI=1S/C22H47N3O2/c1-7-17(4)21(26)20(13-9-8-12-19(6)23)15-25-22(27)18(5)11-10-14-24-16(2)3/h16,18-22,24-27H,4,7-15,23H2,1-3,5-6H3
InChIKeyCTSSIPMFKSNEQT-UHFFFAOYSA-N
XLogP3.16
TPSA90.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.64
LogP ≤ 53.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

7-Amino-1-(4-hydroxyhex-5-en-3-ylamino)-2-methyloctan-1-ol
CID 91011969
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
1-[(4-Hydroxy-5-methylhex-5-en-3-yl)amino]octadecan-1-ol
CID 91342522
(4S)-2,7-dimethyl-4-[4-(propan-2-ylamino)butyl]oct-1-en-3-ol
CID 169684895

Frequently Asked Questions

What is the IUPAC name of 10-amino-5-[[[1-hydroxy-2-methyl-5-(propan-2-ylamino)pentyl]amino]methyl]-3-methylideneundecan-4-ol?
The IUPAC name of 10-amino-5-[[[1-hydroxy-2-methyl-5-(propan-2-ylamino)pentyl]amino]methyl]-3-methylideneundecan-4-ol (CID 91417760) is 10-amino-5-[[[1-hydroxy-2-methyl-5-(propan-2-ylamino)pentyl]amino]methyl]-3-methylideneundecan-4-ol.
What is the SMILES notation for 10-amino-5-[[[1-hydroxy-2-methyl-5-(propan-2-ylamino)pentyl]amino]methyl]-3-methylideneundecan-4-ol?
The canonical SMILES for 10-amino-5-[[[1-hydroxy-2-methyl-5-(propan-2-ylamino)pentyl]amino]methyl]-3-methylideneundecan-4-ol is C=C(CC)C(O)C(CCCCC(C)N)CNC(O)C(C)CCCNC(C)C.
What is the InChIKey of 10-amino-5-[[[1-hydroxy-2-methyl-5-(propan-2-ylamino)pentyl]amino]methyl]-3-methylideneundecan-4-ol?
The InChIKey is CTSSIPMFKSNEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47N3O2/c1-7-17(4)21(26)20(13-9-8-12-19(6)23)15-25-22(27)18(5)11-10-14-24-16(2)3/h16,18-22,24-27H,4,7-15,23H2,1-3,5-6H3.
What are the key properties of 10-amino-5-[[[1-hydroxy-2-methyl-5-(propan-2-ylamino)pentyl]amino]methyl]-3-methylideneundecan-4-ol?
10-amino-5-[[[1-hydroxy-2-methyl-5-(propan-2-ylamino)pentyl]amino]methyl]-3-methylideneundecan-4-ol has a molecular weight of 385.64 g/mol, XLogP of 3.16, 17 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-5-[[[1-hydroxy-2-methyl-5-(propan-2-ylamino)pentyl]amino]methyl]-3-methylideneundecan-4-ol is sourced from PubChem (CID 91417760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).