[5-[[3-[[4-(aminomethyl)-2-methylhexyl]amino]-2-hydroxypropyl]amino]-2-ethyl-4-methylpentyl]azanium;oxido formate

C20H46N4O4 — CID 91550799

IUPAC[5-[[3-[[4-(aminomethyl)-2-methylhexyl]amino]-2-hydroxypropyl]amino]-2-ethyl-4-methylpentyl]azanium;oxido formate
SMILESCCC(CN)CC(C)CNCC(O)CNCC(C)CC(CC)C[NH3+].O=CO[O-]
InChIInChI=1S/C19H44N4O.CH2O3/c1-5-17(9-20)7-15(3)11-22-13-19(24)14-23-12-16(4)8-18(6-2)10-21;2-1-4-3/h15-19,22-24H,5-14,20-21H2,1-4H3;1,3H
InChIKeyXJZNZSLCSYYFOA-UHFFFAOYSA-N
MW406.61 g/mol
LogP-0.73
Rot. Bonds17

About [5-[[3-[[4-(aminomethyl)-2-methylhexyl]amino]-2-hydroxypropyl]amino]-2-ethyl-4-methylpentyl]azanium;oxido formate

[5-[[3-[[4-(aminomethyl)-2-methylhexyl]amino]-2-hydroxypropyl]amino]-2-ethyl-4-methylpentyl]azanium;oxido formate (PubChem CID 91550799) has the molecular formula C20H46N4O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is [5-[[3-[[4-(aminomethyl)-2-methylhexyl]amino]-2-hydroxypropyl]amino]-2-ethyl-4-methylpentyl]azanium;oxido formate.

Molecular Properties

Compound Name[5-[[3-[[4-(aminomethyl)-2-methylhexyl]amino]-2-hydroxypropyl]amino]-2-ethyl-4-methylpentyl]azanium;oxido formate
PubChem CID91550799
Molecular FormulaC20H46N4O4
Molecular Weight406.61 g/mol
Exact Mass406.35
IUPAC Name[5-[[3-[[4-(aminomethyl)-2-methylhexyl]amino]-2-hydroxypropyl]amino]-2-ethyl-4-methylpentyl]azanium;oxido formate
SMILESCCC(CN)CC(C)CNCC(O)CNCC(C)CC(CC)C[NH3+].O=CO[O-]
InChIInChI=1S/C19H44N4O.CH2O3/c1-5-17(9-20)7-15(3)11-22-13-19(24)14-23-12-16(4)8-18(6-2)10-21;2-1-4-3/h15-19,22-24H,5-14,20-21H2,1-4H3;1,3H
InChIKeyXJZNZSLCSYYFOA-UHFFFAOYSA-N
XLogP-0.73
TPSA147.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.61
LogP ≤ 5-0.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(aminomethyl)-2-methylhexyl]amino]propane-1,2-diol
CID 58586497
1,3-bis[(4-ethyl-2-methylhexyl)amino]propan-2-ol
CID 58325451
1-[[4,8-bis(aminomethyl)-2-[2,4-bis(aminomethyl)hexyl]-6-methyldecyl]amino]butan-2-ol;4,6,8,10-tetrakis(aminomethyl)-2-ethyl-12-propyltridecane-1,13-diamine
CID 142218265
2,4-diethylpentane-1,5-diamine;ethanamine
CID 162225203
3-[[2-hydroxy-3-[(3-hydroxy-2-methylpropyl)amino]propyl]amino]-2-methylpropan-1-ol
CID 88540594
3-(2-methylbutylamino)propane-1,2-diol
CID 58586490
1-[(3-amino-2-methylpropyl)amino]propan-2-ol
CID 130604418
2-ethyl-4-methyloctan-1-amine
CID 21358746
4-(aminomethyl)-2-methylhexanoic acid
CID 177106642
2-ethyl-N',N',4-trimethylpentane-1,5-diamine
CID 170202582
1-amino-5-[[(2R)-5-amino-2,4-dihydroxypentyl]amino]pentane-2,4-diol
CID 88895259
(2S)-1-amino-5-[[(2S,4R)-5-amino-2,4-dihydroxypentyl]amino]pentane-2,4-diol
CID 88895260

Frequently Asked Questions

What is the IUPAC name of [5-[[3-[[4-(aminomethyl)-2-methylhexyl]amino]-2-hydroxypropyl]amino]-2-ethyl-4-methylpentyl]azanium;oxido formate?
The IUPAC name of [5-[[3-[[4-(aminomethyl)-2-methylhexyl]amino]-2-hydroxypropyl]amino]-2-ethyl-4-methylpentyl]azanium;oxido formate (CID 91550799) is [5-[[3-[[4-(aminomethyl)-2-methylhexyl]amino]-2-hydroxypropyl]amino]-2-ethyl-4-methylpentyl]azanium;oxido formate.
What is the SMILES notation for [5-[[3-[[4-(aminomethyl)-2-methylhexyl]amino]-2-hydroxypropyl]amino]-2-ethyl-4-methylpentyl]azanium;oxido formate?
The canonical SMILES for [5-[[3-[[4-(aminomethyl)-2-methylhexyl]amino]-2-hydroxypropyl]amino]-2-ethyl-4-methylpentyl]azanium;oxido formate is CCC(CN)CC(C)CNCC(O)CNCC(C)CC(CC)C[NH3+].O=CO[O-].
What is the InChIKey of [5-[[3-[[4-(aminomethyl)-2-methylhexyl]amino]-2-hydroxypropyl]amino]-2-ethyl-4-methylpentyl]azanium;oxido formate?
The InChIKey is XJZNZSLCSYYFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H44N4O.CH2O3/c1-5-17(9-20)7-15(3)11-22-13-19(24)14-23-12-16(4)8-18(6-2)10-21;2-1-4-3/h15-19,22-24H,5-14,20-21H2,1-4H3;1,3H.
What are the key properties of [5-[[3-[[4-(aminomethyl)-2-methylhexyl]amino]-2-hydroxypropyl]amino]-2-ethyl-4-methylpentyl]azanium;oxido formate?
[5-[[3-[[4-(aminomethyl)-2-methylhexyl]amino]-2-hydroxypropyl]amino]-2-ethyl-4-methylpentyl]azanium;oxido formate has a molecular weight of 406.61 g/mol, XLogP of -0.73, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-[[4-(aminomethyl)-2-methylhexyl]amino]-2-hydroxypropyl]amino]-2-ethyl-4-methylpentyl]azanium;oxido formate is sourced from PubChem (CID 91550799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).