ethane;[4-[[1-[[1-[hydroxy(methoxy)phosphanyl]oxy-3-methoxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium

C29H66N5O7P+2 — CID 177234373

IUPACethane;[4-[[1-[[1-[hydroxy(methoxy)phosphanyl]oxy-3-methoxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium
SMILESCC.CC.COCC(COP(O)OC)NC(=O)C(CCCCNC(=O)CCC[N+](C)(C)C)NC(=O)CCC[N+](C)(C)C
InChIInChI=1S/C25H52N5O7P.2C2H6/c1-29(2,3)17-11-14-23(31)26-16-10-9-13-22(28-24(32)15-12-18-30(4,5)6)25(33)27-21(19-35-7)20-37-38(34)36-8;2*1-2/h21-22,34H,9-20H2,1-8H3,(H-2,26,27,28,31,32,33);2*1-2H3/p+2
InChIKeyPZGCBELJDZUEBM-UHFFFAOYSA-P
MW627.85 g/mol
LogP2.80
Rot. Bonds22

About ethane;[4-[[1-[[1-[hydroxy(methoxy)phosphanyl]oxy-3-methoxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium

ethane;[4-[[1-[[1-[hydroxy(methoxy)phosphanyl]oxy-3-methoxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium (PubChem CID 177234373) has the molecular formula C29H66N5O7P+2 and a molecular weight of 627.85 g/mol. Its IUPAC name is ethane;[4-[[1-[[1-[hydroxy(methoxy)phosphanyl]oxy-3-methoxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium.

Molecular Properties

Compound Nameethane;[4-[[1-[[1-[hydroxy(methoxy)phosphanyl]oxy-3-methoxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium
PubChem CID177234373
Molecular FormulaC29H66N5O7P+2
Molecular Weight627.85 g/mol
Exact Mass627.47
IUPAC Nameethane;[4-[[1-[[1-[hydroxy(methoxy)phosphanyl]oxy-3-methoxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium
SMILESCC.CC.COCC(COP(O)OC)NC(=O)C(CCCCNC(=O)CCC[N+](C)(C)C)NC(=O)CCC[N+](C)(C)C
InChIInChI=1S/C25H52N5O7P.2C2H6/c1-29(2,3)17-11-14-23(31)26-16-10-9-13-22(28-24(32)15-12-18-30(4,5)6)25(33)27-21(19-35-7)20-37-38(34)36-8;2*1-2/h21-22,34H,9-20H2,1-8H3,(H-2,26,27,28,31,32,33);2*1-2H3/p+2
InChIKeyPZGCBELJDZUEBM-UHFFFAOYSA-P
XLogP2.80
TPSA135.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.85
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze ethane;[4-[[1-[[1-[hydroxy(methoxy)phosphanyl]oxy-3-methoxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

[4-[[1-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium
CID 177234383
[6-[6-(6-acetamidohexanoylamino)hexanoylamino]-2-(hydroxymethyl)hexyl] methyl hydrogen phosphite
CID 156747644
4-methoxy-N-[5-(4-methoxybutanoylamino)hexyl]butanamide
CID 59074160
methyl 2,6-bis(hexanoylamino)hexanoate
CID 102032738
N-butyl-2,6-bis[(2-methoxyacetyl)amino]hexanamide
CID 159839160
N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide
CID 129160890
16-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-16-oxohexadecanoic acid
CID 88929631
ethane;6-(3-formamidopropanoylamino)hexyl methyl hydrogen phosphite;N-methylacetamide
CID 156747557
methyl 4-[[(5S)-5-acetamido-6-(methylamino)-6-oxohexyl]amino]-4-oxobutanoate
CID 161373398
N-methyl-N'-[(5S)-5-[[6-(methylamino)-6-oxohexanoyl]amino]-6-oxo-6-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]hexyl]hexanediamide
CID 118013521
N-[5-[2,6-bis(6-methylheptanoylamino)hexanoylamino]-7-methyl-6-oxooctyl]-6-methylheptanamide;6-methyl-N-[5-(6-methylheptanoylamino)-6-[[2-methyl-3-oxo-8-(propan-2-ylamino)octan-4-yl]amino]-6-oxohexyl]heptanamide
CID 165066016
(2S)-N-[5-(hydroxymethyl)-6-methoxyhexyl]-2,5-bis(propanoylamino)pentanamide
CID 159171513

Frequently Asked Questions

What is the IUPAC name of ethane;[4-[[1-[[1-[hydroxy(methoxy)phosphanyl]oxy-3-methoxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium?
The IUPAC name of ethane;[4-[[1-[[1-[hydroxy(methoxy)phosphanyl]oxy-3-methoxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium (CID 177234373) is ethane;[4-[[1-[[1-[hydroxy(methoxy)phosphanyl]oxy-3-methoxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium.
What is the SMILES notation for ethane;[4-[[1-[[1-[hydroxy(methoxy)phosphanyl]oxy-3-methoxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium?
The canonical SMILES for ethane;[4-[[1-[[1-[hydroxy(methoxy)phosphanyl]oxy-3-methoxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium is CC.CC.COCC(COP(O)OC)NC(=O)C(CCCCNC(=O)CCC[N+](C)(C)C)NC(=O)CCC[N+](C)(C)C.
What is the InChIKey of ethane;[4-[[1-[[1-[hydroxy(methoxy)phosphanyl]oxy-3-methoxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium?
The InChIKey is PZGCBELJDZUEBM-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H52N5O7P.2C2H6/c1-29(2,3)17-11-14-23(31)26-16-10-9-13-22(28-24(32)15-12-18-30(4,5)6)25(33)27-21(19-35-7)20-37-38(34)36-8;2*1-2/h21-22,34H,9-20H2,1-8H3,(H-2,26,27,28,31,32,33);2*1-2H3/p+2.
What are the key properties of ethane;[4-[[1-[[1-[hydroxy(methoxy)phosphanyl]oxy-3-methoxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium?
ethane;[4-[[1-[[1-[hydroxy(methoxy)phosphanyl]oxy-3-methoxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium has a molecular weight of 627.85 g/mol, XLogP of 2.80, 22 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[[1-[[1-[hydroxy(methoxy)phosphanyl]oxy-3-methoxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium is sourced from PubChem (CID 177234373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).