(2S)-1-N-[(3E,5Z,9Z)-2-hex-5-en-2-yl-4,8-dimethyldodeca-3,5,9-trienyl]-1-N',1-N',5-N,2-tetramethylpentane-1,1,5-triamine

C29H55N3 — CID 134270335

IUPAC(2S)-1-N-[(3E,5Z,9Z)-2-hex-5-en-2-yl-4,8-dimethyldodeca-3,5,9-trienyl]-1-N',1-N',5-N,2-tetramethylpentane-1,1,5-triamine
SMILESC=CCCC(C)C(/C=C(C)/C=C\CC(C)/C=C\CC)CNC([C@@H](C)CCCNC)N(C)C
InChIInChI=1S/C29H55N3/c1-10-12-16-24(3)17-14-18-25(4)22-28(26(5)19-13-11-2)23-31-29(32(8)9)27(6)20-15-21-30-7/h11-12,14,16,18,22,24,26-31H,2,10,13,15,17,19-21,23H2,1,3-9H3/b16-12-,18-14-,25-22+/t24?,26?,27-,28?,29?/m0/s1
InChIKeyQKIBZRNTRIZLOR-TYHNINLZSA-N
MW445.78 g/mol
LogP6.81
Rot. Bonds19

About (2S)-1-N-[(3E,5Z,9Z)-2-hex-5-en-2-yl-4,8-dimethyldodeca-3,5,9-trienyl]-1-N',1-N',5-N,2-tetramethylpentane-1,1,5-triamine

(2S)-1-N-[(3E,5Z,9Z)-2-hex-5-en-2-yl-4,8-dimethyldodeca-3,5,9-trienyl]-1-N',1-N',5-N,2-tetramethylpentane-1,1,5-triamine (PubChem CID 134270335) has the molecular formula C29H55N3 and a molecular weight of 445.78 g/mol. Its IUPAC name is (2S)-1-N-[(3E,5Z,9Z)-2-hex-5-en-2-yl-4,8-dimethyldodeca-3,5,9-trienyl]-1-N',1-N',5-N,2-tetramethylpentane-1,1,5-triamine.

Molecular Properties

Compound Name(2S)-1-N-[(3E,5Z,9Z)-2-hex-5-en-2-yl-4,8-dimethyldodeca-3,5,9-trienyl]-1-N',1-N',5-N,2-tetramethylpentane-1,1,5-triamine
PubChem CID134270335
Molecular FormulaC29H55N3
Molecular Weight445.78 g/mol
Exact Mass445.44
IUPAC Name(2S)-1-N-[(3E,5Z,9Z)-2-hex-5-en-2-yl-4,8-dimethyldodeca-3,5,9-trienyl]-1-N',1-N',5-N,2-tetramethylpentane-1,1,5-triamine
SMILESC=CCCC(C)C(/C=C(C)/C=C\CC(C)/C=C\CC)CNC([C@@H](C)CCCNC)N(C)C
InChIInChI=1S/C29H55N3/c1-10-12-16-24(3)17-14-18-25(4)22-28(26(5)19-13-11-2)23-31-29(32(8)9)27(6)20-15-21-30-7/h11-12,14,16,18,22,24,26-31H,2,10,13,15,17,19-21,23H2,1,3-9H3/b16-12-,18-14-,25-22+/t24?,26?,27-,28?,29?/m0/s1
InChIKeyQKIBZRNTRIZLOR-TYHNINLZSA-N
XLogP6.81
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.78
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S)-1-N-[(3E,5Z,9Z)-2-hex-5-en-2-yl-4,8-dimethyldodeca-3,5,9-trienyl]-1-N',1-N',5-N,2-tetramethylpentane-1,1,5-triamine with MolForge

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Launch Full Analysis

Related Compounds

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CID 135300546
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CID 54472086
N"-[5-ethylidene-6-methyl-11-(3,3,4-trimethylcycloocta-1,5,7-trien-1-yl)dodeca-6,8-dien-2-yl]-N'-methylmethanetriamine
CID 91169767
N-ethyl-3-[(4-hex-4-enylcyclohepta-3,5-dien-1-yl)methyl]pentan-1-amine
CID 91314281
N'-but-3-en-2-yl-N-(2-but-2-enyl-3-ethylhex-4-enyl)methanediamine
CID 123573653
N-butan-2-yl-3-ethyl-5,9-dimethyl-1,2,3,4,5,6,9,10-octahydroazecin-2-amine
CID 124034470
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CID 126514847
(E,2Z)-2-(1-cyclopropylpropylidene)-1-N-methyl-1-N'-propylhept-3-ene-1,1-diamine
CID 126514930
(1Z,3E,5Z)-1-N'-[1-(butylamino)but-3-enyl]-1-N,1-N'-dimethyl-3-prop-2-enyldeca-1,3,5-triene-1,1-diamine
CID 129089599
(Z)-4-ethenyl-2,3-dimethyl-N-[(Z)-pent-3-enyl]oct-4-en-1-amine
CID 129215159
1-N'-[3-[(Z,3R)-3-ethylhept-1-enyl]-2,5-dimethyldodecyl]ethane-1,1-diamine
CID 130216944
N'-methyl-N-[[5-methyl-2-(2-methylpropyl)cyclopenta-1,3-dien-1-yl]methyl]-N'-propylmethanediamine
CID 132096367

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[(3E,5Z,9Z)-2-hex-5-en-2-yl-4,8-dimethyldodeca-3,5,9-trienyl]-1-N',1-N',5-N,2-tetramethylpentane-1,1,5-triamine?
The IUPAC name of (2S)-1-N-[(3E,5Z,9Z)-2-hex-5-en-2-yl-4,8-dimethyldodeca-3,5,9-trienyl]-1-N',1-N',5-N,2-tetramethylpentane-1,1,5-triamine (CID 134270335) is (2S)-1-N-[(3E,5Z,9Z)-2-hex-5-en-2-yl-4,8-dimethyldodeca-3,5,9-trienyl]-1-N',1-N',5-N,2-tetramethylpentane-1,1,5-triamine.
What is the SMILES notation for (2S)-1-N-[(3E,5Z,9Z)-2-hex-5-en-2-yl-4,8-dimethyldodeca-3,5,9-trienyl]-1-N',1-N',5-N,2-tetramethylpentane-1,1,5-triamine?
The canonical SMILES for (2S)-1-N-[(3E,5Z,9Z)-2-hex-5-en-2-yl-4,8-dimethyldodeca-3,5,9-trienyl]-1-N',1-N',5-N,2-tetramethylpentane-1,1,5-triamine is C=CCCC(C)C(/C=C(C)/C=C\CC(C)/C=C\CC)CNC([C@@H](C)CCCNC)N(C)C.
What is the InChIKey of (2S)-1-N-[(3E,5Z,9Z)-2-hex-5-en-2-yl-4,8-dimethyldodeca-3,5,9-trienyl]-1-N',1-N',5-N,2-tetramethylpentane-1,1,5-triamine?
The InChIKey is QKIBZRNTRIZLOR-TYHNINLZSA-N. The full InChI is InChI=1S/C29H55N3/c1-10-12-16-24(3)17-14-18-25(4)22-28(26(5)19-13-11-2)23-31-29(32(8)9)27(6)20-15-21-30-7/h11-12,14,16,18,22,24,26-31H,2,10,13,15,17,19-21,23H2,1,3-9H3/b16-12-,18-14-,25-22+/t24?,26?,27-,28?,29?/m0/s1.
What are the key properties of (2S)-1-N-[(3E,5Z,9Z)-2-hex-5-en-2-yl-4,8-dimethyldodeca-3,5,9-trienyl]-1-N',1-N',5-N,2-tetramethylpentane-1,1,5-triamine?
(2S)-1-N-[(3E,5Z,9Z)-2-hex-5-en-2-yl-4,8-dimethyldodeca-3,5,9-trienyl]-1-N',1-N',5-N,2-tetramethylpentane-1,1,5-triamine has a molecular weight of 445.78 g/mol, XLogP of 6.81, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[(3E,5Z,9Z)-2-hex-5-en-2-yl-4,8-dimethyldodeca-3,5,9-trienyl]-1-N',1-N',5-N,2-tetramethylpentane-1,1,5-triamine is sourced from PubChem (CID 134270335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).